(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide

C24H31N3O5S — CID 32626209

IUPAC(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C24H31N3O5S/c1-18-10-11-20(16-22(18)33(30,31)27-13-4-2-3-5-14-27)25-23(28)19-8-6-12-26(17-19)24(29)21-9-7-15-32-21/h7,9-11,15-16,19H,2-6,8,12-14,17H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyDQVQHBPVDQKNIQ-IBGZPJMESA-N
MW473.60 g/mol
LogP3.64
Rot. Bonds5

About (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide

(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide (PubChem CID 32626209) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
PubChem CID32626209
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C24H31N3O5S/c1-18-10-11-20(16-22(18)33(30,31)27-13-4-2-3-5-14-27)25-23(28)19-8-6-12-26(17-19)24(29)21-9-7-15-32-21/h7,9-11,15-16,19H,2-6,8,12-14,17H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyDQVQHBPVDQKNIQ-IBGZPJMESA-N
XLogP3.64
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 42938393
(2S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 55944312
1-(furan-2-carbonyl)-N-(3-iodo-4-methylphenyl)piperidine-3-carboxamide
CID 46526702
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]furan-2-carboxamide
CID 3592992
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 16564174
N-[3-(2,2-dimethylpropanoylamino)phenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 42942172
N-(3-acetylphenyl)-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 42895769
N-(3-ethylphenyl)-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 46516477
tert-butyl 3-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 24515330
(2S)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 55942636
1-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 50875261
(3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide
CID 100662005

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide (CID 32626209) is (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is DQVQHBPVDQKNIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-18-10-11-20(16-22(18)33(30,31)27-13-4-2-3-5-14-27)25-23(28)19-8-6-12-26(17-19)24(29)21-9-7-15-32-21/h7,9-11,15-16,19H,2-6,8,12-14,17H2,1H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide?
(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 32626209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).