(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

C24H30ClN3O5S2 — CID 100673660

IUPAC(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H30ClN3O5S2/c25-20-7-11-22(12-8-20)35(32,33)28-17-5-6-19(18-28)24(29)26-21-9-13-23(14-10-21)34(30,31)27-15-3-1-2-4-16-27/h7-14,19H,1-6,15-18H2,(H,26,29)/t19-/m0/s1
InChIKeyLGUQOJUEXIDLTC-IBGZPJMESA-N
MW540.11 g/mol
LogP3.94
Rot. Bonds6

About (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100673660) has the molecular formula C24H30ClN3O5S2 and a molecular weight of 540.11 g/mol. Its IUPAC name is (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100673660
Molecular FormulaC24H30ClN3O5S2
Molecular Weight540.11 g/mol
Exact Mass539.13
IUPAC Name(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H30ClN3O5S2/c25-20-7-11-22(12-8-20)35(32,33)28-17-5-6-19(18-28)24(29)26-21-9-13-23(14-10-21)34(30,31)27-15-3-1-2-4-16-27/h7-14,19H,1-6,15-18H2,(H,26,29)/t19-/m0/s1
InChIKeyLGUQOJUEXIDLTC-IBGZPJMESA-N
XLogP3.94
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.11
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 126381630
1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
1-(4-chlorophenyl)sulfonyl-N-(3,5-difluorophenyl)piperidine-3-carboxamide
CID 24626184
(3R)-1-(4-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 30331284
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189440
1-(4-chlorophenyl)sulfonyl-N-(2,4-dichlorophenyl)piperidine-3-carboxamide
CID 43042431

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (CID 100673660) is (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is LGUQOJUEXIDLTC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30ClN3O5S2/c25-20-7-11-22(12-8-20)35(32,33)28-17-5-6-19(18-28)24(29)26-21-9-13-23(14-10-21)34(30,31)27-15-3-1-2-4-16-27/h7-14,19H,1-6,15-18H2,(H,26,29)/t19-/m0/s1.
What are the key properties of (3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 540.11 g/mol, XLogP of 3.94, 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-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100673660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).