24792808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 10 1 1 2 2 2 2 5 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 26 3 4 7 15 10 10 11 12 13 14 16 18 19 38 24 13 29 30 14 31 32 33 34 35 36 17 18 21 22 19 20 37 23 24 39 26 40 27 41 25 42 25 43 28 28 44 45 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 10.2313 6.721 7.6715 5.7705 2 2.866 7.0316 7.653 6.4103 2.866 6.3638 8.0102 6.6745 8.3208 6.4103 7.9636 5.4641 6.9939 5.4641 4.5981 8.9421 7.2958 4.5981 3.732 3.732 9.2528 7.6064 8.585 5.8169 5.9812 8.0307 8.624 6.6539 6.0606 8.8677 8.7034 7.6139 6.6029 4.5981 9.3562 6.6891 4.5981 3.1951 7.1924 8.7776 3.8881 -1.2769 -1.5876 -0.9662 -2.5322 -1.0322 -0.3264 1.5747 -3.8369 -2.0322 0.4179 -0.1202 1.3684 0.8304 -2.2274 2.5252 -2.5322 -3.0322 -3.5322 -2.0322 2.7314 3.2695 -4.0322 -2.5322 -3.5322 3.6819 4.22 4.4262 0.7099 -0.07 -0.7398 -0.2075 1.9881 1.4558 0.5383 1.3183 -3.0322 -4.4262 -1.4122 2.2699 3.1416 -4.6522 -3.8422 4.6815 5.0155 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 15 15 16 16 17 17 19 20 21 22 23 24 26 27 18 19 17 18 21 22 19 20 23 24 26 27 25 25 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 674 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8004400000000000000000000000001600000003C608000000000005801F400001C06144000000C0AC15E243CC1F3D9D002A10334674770C2803031072028D9BC38669A0860E2C1939194200C609000C8C8071080800E00008040020200000001008004040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-nitro-1H-indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(3-chlorophenyl)-1-piperazinyl]sulfonyl]-5-nitro-1H-indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-nitro-1<I>H</I>-indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-nitro-1H-indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-nitro-1H-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(3-chlorophenyl)piperazino]sulfonyl-5-nitro-1H-indole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H17ClN4O4S/c19-13-2-1-3-14(10-13)21-6-8-22(9-7-21)28(26,27)18-12-20-17-5-4-15(23(24)25)11-16(17)18/h1-5,10-12,20H,6-9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RJERXRUALHYQQU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.0659039 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H17ClN4O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC(=CC=C2)Cl)S(=O)(=O)C3=CNC4=C3C=C(C=C4)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC(=CC=C2)Cl)S(=O)(=O)C3=CNC4=C3C=C(C=C4)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.0659039 28 0 0 0 0 0 0 0 1 -1