Compound Summary for: CID 53070923

Molecular Formula: C19H22N2O5S2   Molecular Weight: 422.51838   InChIKey: DGJLRNZCVAJCDW-UHFFFAOYSA-N
Compound Information
CID 53070923
Create Date: 2011-06-22
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 422.51838 [g/mol]
Molecular FormulaC19H22N2O5S2
XLogP3-AA2.5
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count5
Exact Mass422.097014
MonoIsotopic Mass422.097014
Topological Polar Surface Area122
Heavy Atom Count28
Formal Charge0
Complexity672
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Donor Count1
Feature 3D Ring Count4
Effective Rotor Count7.8
Conformer Sampling RMSD1.2
CID Conformer Count173
Descriptors
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
InChIInChI=1S/C19H22N2O5S2/c1-19(6-8-21(9-7-19)28(23,24)17-3-2-10-27-17)18(22)20-12-14-4-5-15-16(11-14)26-13-25-15/h2-5,10-11H,6-9,12-13H2,1H3,(H,20,22)
InChIKeyDGJLRNZCVAJCDW-UHFFFAOYSA-N
Canonical SMILESCC1(CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=CC4=C(C=C3)OCO4
Isomeric SMILESCC1(CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=CC4=C(C=C3)OCO4
Old Version Substance Information