N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide

C26H30N2O6S3 — CID 162399997

IUPACN-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)CC(C)(C)C2)cc1
InChIInChI=1S/C26H30N2O6S3/c1-21-14-16-25(17-15-21)35(29,30)27-19-22(18-26(2,3)20-27)28(36(31,32)23-10-6-4-7-11-23)37(33,34)24-12-8-5-9-13-24/h4-17,22H,18-20H2,1-3H3/t22-/m1/s1
InChIKeyHCENIKXIJFDCIF-JOCHJYFZSA-N
MW562.74 g/mol
LogP3.86
Rot. Bonds7

About N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide

N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide (PubChem CID 162399997) has the molecular formula C26H30N2O6S3 and a molecular weight of 562.74 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide
PubChem CID162399997
Molecular FormulaC26H30N2O6S3
Molecular Weight562.74 g/mol
Exact Mass562.13
IUPAC NameN-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)CC(C)(C)C2)cc1
InChIInChI=1S/C26H30N2O6S3/c1-21-14-16-25(17-15-21)35(29,30)27-19-22(18-26(2,3)20-27)28(36(31,32)23-10-6-4-7-11-23)37(33,34)24-12-8-5-9-13-24/h4-17,22H,18-20H2,1-3H3/t22-/m1/s1
InChIKeyHCENIKXIJFDCIF-JOCHJYFZSA-N
XLogP3.86
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide with MolForge

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Related Compounds

5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
5-ethoxy-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 135054158
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
(1R,5R)-3-(4-methylphenyl)sulfonyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 11983814
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
N-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butanamide
CID 102579149
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
(4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one
CID 102175799
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide (CID 162399997) is N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N2C[C@H](N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)CC(C)(C)C2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide?
The InChIKey is HCENIKXIJFDCIF-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30N2O6S3/c1-21-14-16-25(17-15-21)35(29,30)27-19-22(18-26(2,3)20-27)28(36(31,32)23-10-6-4-7-11-23)37(33,34)24-12-8-5-9-13-24/h4-17,22H,18-20H2,1-3H3/t22-/m1/s1.
What are the key properties of N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide?
N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide has a molecular weight of 562.74 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 162399997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).