(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide

C24H31N3O5S2 — CID 100659269

IUPAC(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H31N3O5S2/c28-24(20-9-8-18-27(19-20)34(31,32)22-10-4-3-5-11-22)25-21-12-14-23(15-13-21)33(29,30)26-16-6-1-2-7-17-26/h3-5,10-15,20H,1-2,6-9,16-19H2,(H,25,28)/t20-/m0/s1
InChIKeyPVQRDHHMLXWYBK-FQEVSTJZSA-N
MW505.66 g/mol
LogP3.29
Rot. Bonds6

About (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide

(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide (PubChem CID 100659269) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
PubChem CID100659269
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC Name(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H31N3O5S2/c28-24(20-9-8-18-27(19-20)34(31,32)22-10-4-3-5-11-22)25-21-12-14-23(15-13-21)33(29,30)26-16-6-1-2-7-17-26/h3-5,10-15,20H,1-2,6-9,16-19H2,(H,25,28)/t20-/m0/s1
InChIKeyPVQRDHHMLXWYBK-FQEVSTJZSA-N
XLogP3.29
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
1-(benzenesulfonyl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 2981997
1-(benzenesulfonyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 3153019
(3S)-1-(benzenesulfonyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 7283911
1-(benzenesulfonyl)-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 2991035
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
(3R)-1-(benzenesulfonyl)-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 28550014

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide (CID 100659269) is (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide?
The InChIKey is PVQRDHHMLXWYBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c28-24(20-9-8-18-27(19-20)34(31,32)22-10-4-3-5-11-22)25-21-12-14-23(15-13-21)33(29,30)26-16-6-1-2-7-17-26/h3-5,10-15,20H,1-2,6-9,16-19H2,(H,25,28)/t20-/m0/s1.
What are the key properties of (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide?
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 100659269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).