(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide

C20H30N4O4S — CID 97044216

IUPAC(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESO=C(NC1CC1)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C20H30N4O4S/c25-19(22-16-7-8-16)15-6-5-11-24(14-15)29(27,28)17-12-18(21-13-17)20(26)23-9-3-1-2-4-10-23/h12-13,15-16,21H,1-11,14H2,(H,22,25)/t15-/m0/s1
InChIKeyRBARCCYDDSGAHM-HNNXBMFYSA-N
MW422.55 g/mol
LogP1.71
Rot. Bonds5

About (3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide

(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 97044216) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is (3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID97044216
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESO=C(NC1CC1)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C20H30N4O4S/c25-19(22-16-7-8-16)15-6-5-11-24(14-15)29(27,28)17-12-18(21-13-17)20(26)23-9-3-1-2-4-10-23/h12-13,15-16,21H,1-11,14H2,(H,22,25)/t15-/m0/s1
InChIKeyRBARCCYDDSGAHM-HNNXBMFYSA-N
XLogP1.71
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide with MolForge

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Related Compounds

(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
[(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone
CID 97044205
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53079224
N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53028694
(3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058426
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
CID 18108104
[4-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134018876
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53079217
(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
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 53079209

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide (CID 97044216) is (3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide is O=C(NC1CC1)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1.
What is the InChIKey of (3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is RBARCCYDDSGAHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c25-19(22-16-7-8-16)15-6-5-11-24(14-15)29(27,28)17-12-18(21-13-17)20(26)23-9-3-1-2-4-10-23/h12-13,15-16,21H,1-11,14H2,(H,22,25)/t15-/m0/s1.
What are the key properties of (3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide?
(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 97044216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).