1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide

C25H34N4O4S — CID 53079209

IUPAC1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCCCC4)c3)C2)c1C
InChIInChI=1S/C25H34N4O4S/c1-18-9-7-11-22(19(18)2)27-24(30)20-10-8-14-29(17-20)34(32,33)21-15-23(26-16-21)25(31)28-12-5-3-4-6-13-28/h7,9,11,15-16,20,26H,3-6,8,10,12-14,17H2,1-2H3,(H,27,30)
InChIKeyDOSPXXUKPWPWMW-UHFFFAOYSA-N
MW486.64 g/mol
LogP3.69
Rot. Bonds5

About 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide

1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 53079209) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
PubChem CID53079209
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCCCC4)c3)C2)c1C
InChIInChI=1S/C25H34N4O4S/c1-18-9-7-11-22(19(18)2)27-24(30)20-10-8-14-29(17-20)34(32,33)21-15-23(26-16-21)25(31)28-12-5-3-4-6-13-28/h7,9,11,15-16,20,26H,3-6,8,10,12-14,17H2,1-2H3,(H,27,30)
InChIKeyDOSPXXUKPWPWMW-UHFFFAOYSA-N
XLogP3.69
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(2,3-dimethylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058389
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 53079210
N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53028694
(3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 97044131
(3R)-N-(3-chloro-4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058401
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide
CID 97044178
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 97044174
(3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 97044170
(3S)-N-(2,4-difluorophenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 97044101
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53079224
(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 97044216
[(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone
CID 97044205

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide (CID 53079209) is 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide is Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCCCC4)c3)C2)c1C.
What is the InChIKey of 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is DOSPXXUKPWPWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-18-9-7-11-22(19(18)2)27-24(30)20-10-8-14-29(17-20)34(32,33)21-15-23(26-16-21)25(31)28-12-5-3-4-6-13-28/h7,9,11,15-16,20,26H,3-6,8,10,12-14,17H2,1-2H3,(H,27,30).
What are the key properties of 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide?
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 53079209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).