1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

C25H34N4O4S — CID 53079217

IUPAC1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCCCC4)c3)C2)cc1
InChIInChI=1S/C25H34N4O4S/c1-19-8-10-20(11-9-19)16-27-24(30)21-7-6-14-29(18-21)34(32,33)22-15-23(26-17-22)25(31)28-12-4-2-3-5-13-28/h8-11,15,17,21,26H,2-7,12-14,16,18H2,1H3,(H,27,30)
InChIKeyIHZZVBUBJRDQOC-UHFFFAOYSA-N
MW486.64 g/mol
LogP3.06
Rot. Bonds6

About 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 53079217) 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-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID53079217
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCCCC4)c3)C2)cc1
InChIInChI=1S/C25H34N4O4S/c1-19-8-10-20(11-9-19)16-27-24(30)21-7-6-14-29(18-21)34(32,33)22-15-23(26-17-22)25(31)28-12-4-2-3-5-13-28/h8-11,15,17,21,26H,2-7,12-14,16,18H2,1H3,(H,27,30)
InChIKeyIHZZVBUBJRDQOC-UHFFFAOYSA-N
XLogP3.06
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-1-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53028709
N-[(4-fluorophenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53079181
(3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058426
N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53028694
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53079224
(3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 97044170
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 97044232
(3S)-N-(4-methylphenyl)-1-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058474
(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
[(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone
CID 97044205
(3R)-N-cyclopentyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058388
(3S)-N-cyclopentyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058387

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 53079217) is 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCCCC4)c3)C2)cc1.
What is the InChIKey of 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is IHZZVBUBJRDQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-19-8-10-20(11-9-19)16-27-24(30)21-7-6-14-29(18-21)34(32,33)22-15-23(26-17-22)25(31)28-12-4-2-3-5-13-28/h8-11,15,17,21,26H,2-7,12-14,16,18H2,1H3,(H,27,30).
What are the key properties of 1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 3.06, 6 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-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 53079217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).