5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C30H38F3N3O5S2 — CID 25186016

IUPAC5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C([C@@H]1CCCN1CC1CCCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C30H38F3N3O5S2/c31-30(32,33)26-14-13-25(42(38,39)24-10-5-2-6-11-24)20-28(26)43(40,41)34-23-15-18-35(19-16-23)29(37)27-12-7-17-36(27)21-22-8-3-1-4-9-22/h2,5-6,10-11,13-14,20,22-23,27,34H,1,3-4,7-9,12,15-19,21H2/t27-/m0/s1
InChIKeyQWHSQMJRLKQTCQ-MHZLTWQESA-N
MW641.78 g/mol
LogP4.85
Rot. Bonds8

About 5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25186016) has the molecular formula C30H38F3N3O5S2 and a molecular weight of 641.78 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25186016
Molecular FormulaC30H38F3N3O5S2
Molecular Weight641.78 g/mol
Exact Mass641.22
IUPAC Name5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C([C@@H]1CCCN1CC1CCCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C30H38F3N3O5S2/c31-30(32,33)26-14-13-25(42(38,39)24-10-5-2-6-11-24)20-28(26)43(40,41)34-23-15-18-35(19-16-23)29(37)27-12-7-17-36(27)21-22-8-3-1-4-9-22/h2,5-6,10-11,13-14,20,22-23,27,34H,1,3-4,7-9,12,15-19,21H2/t27-/m0/s1
InChIKeyQWHSQMJRLKQTCQ-MHZLTWQESA-N
XLogP4.85
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.78
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25186016) is 5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C([C@@H]1CCCN1CC1CCCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QWHSQMJRLKQTCQ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H38F3N3O5S2/c31-30(32,33)26-14-13-25(42(38,39)24-10-5-2-6-11-24)20-28(26)43(40,41)34-23-15-18-35(19-16-23)29(37)27-12-7-17-36(27)21-22-8-3-1-4-9-22/h2,5-6,10-11,13-14,20,22-23,27,34H,1,3-4,7-9,12,15-19,21H2/t27-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 641.78 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25186016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).