(3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C29H35N3O5S2 — CID 94864406

About (3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 94864406) has the molecular formula C29H35N3O5S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is (3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
• PubChem CID: 94864406
• Molecular Formula: C29H35N3O5S2
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.20
• IUPAC Name: (3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
• SMILES: Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1
• InChI: InChI=1S/C29H35N3O5S2/c1-22-9-6-10-23(2)28(22)31-39(36,37)27-17-15-26(16-18-27)30-29(33)25-14-7-19-32(21-25)38(34,35)20-8-13-24-11-4-3-5-12-24/h3-6,9-12,15-18,25,31H,7-8,13-14,19-21H2,1-2H3,(H,30,33)/t25-/m0/s1
• InChIKey: UUOCQNDRYABPFI-VWLOTQADSA-N
• XLogP: 4.72
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 94864406) is (3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1.

What is the InChIKey of (3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?

The InChIKey is UUOCQNDRYABPFI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N3O5S2/c1-22-9-6-10-23(2)28(22)31-39(36,37)27-17-15-26(16-18-27)30-29(33)25-14-7-19-32(21-25)38(34,35)20-8-13-24-11-4-3-5-12-24/h3-6,9-12,15-18,25,31H,7-8,13-14,19-21H2,1-2H3,(H,30,33)/t25-/m0/s1.

What are the key properties of (3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?

(3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 569.75 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 94864406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).