(3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide

C27H31N3O5S2 — CID 94864145

IUPAC(3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C27H31N3O5S2/c31-27(28-24-15-17-26(18-16-24)37(34,35)29-25-13-5-2-6-14-25)23-12-7-19-30(21-23)36(32,33)20-8-11-22-9-3-1-4-10-22/h1-6,9-10,13-18,23,29H,7-8,11-12,19-21H2,(H,28,31)/t23-/m1/s1
InChIKeyBXHWQJQOCTZGOX-HSZRJFAPSA-N
MW541.70 g/mol
LogP4.10
Rot. Bonds10

About (3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide

(3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 94864145) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is (3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
PubChem CID94864145
Molecular FormulaC27H31N3O5S2
Molecular Weight541.70 g/mol
Exact Mass541.17
IUPAC Name(3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C27H31N3O5S2/c31-27(28-24-15-17-26(18-16-24)37(34,35)29-25-13-5-2-6-14-25)23-12-7-19-30(21-23)36(32,33)20-8-11-22-9-3-1-4-10-22/h1-6,9-10,13-18,23,29H,7-8,11-12,19-21H2,(H,28,31)/t23-/m1/s1
InChIKeyBXHWQJQOCTZGOX-HSZRJFAPSA-N
XLogP4.10
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94864358
(3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94864406
N-(4-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43916521
N-(4-phenylmethoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43916267
1-(3-phenylpropylsulfonyl)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 43904574
(3R)-N-(3-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 99949692
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
(3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28579455
1-(3-phenylpropylsulfonyl)-N-(3-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 43908136
[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 38015366
(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 98054531
(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28566089

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide (CID 94864145) is (3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1.
What is the InChIKey of (3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide?
The InChIKey is BXHWQJQOCTZGOX-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31N3O5S2/c31-27(28-24-15-17-26(18-16-24)37(34,35)29-25-13-5-2-6-14-25)23-12-7-19-30(21-23)36(32,33)20-8-11-22-9-3-1-4-10-22/h1-6,9-10,13-18,23,29H,7-8,11-12,19-21H2,(H,28,31)/t23-/m1/s1.
What are the key properties of (3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide?
(3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 94864145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).