(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide

C23H29ClN4O4S — CID 97044178

IUPAC(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C23H29ClN4O4S/c24-18-8-5-9-19(13-18)26-22(29)17-7-6-12-28(16-17)33(31,32)20-14-21(25-15-20)23(30)27-10-3-1-2-4-11-27/h5,8-9,13-15,17,25H,1-4,6-7,10-12,16H2,(H,26,29)/t17-/m1/s1
InChIKeyHZRKELVSXFMQQT-QGZVFWFLSA-N
MW493.03 g/mol
LogP3.72
Rot. Bonds5

About (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide

(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide (PubChem CID 97044178) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide
PubChem CID97044178
Molecular FormulaC23H29ClN4O4S
Molecular Weight493.03 g/mol
Exact Mass492.16
IUPAC Name(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C23H29ClN4O4S/c24-18-8-5-9-19(13-18)26-22(29)17-7-6-12-28(16-17)33(31,32)20-14-21(25-15-20)23(30)27-10-3-1-2-4-11-27/h5,8-9,13-15,17,25H,1-4,6-7,10-12,16H2,(H,26,29)/t17-/m1/s1
InChIKeyHZRKELVSXFMQQT-QGZVFWFLSA-N
XLogP3.72
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-1-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53028700
(3R)-N-(3-chlorophenyl)-1-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058436
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 97044174
(3R)-N-(3-chloro-4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058401
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
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 53079209
(3R)-N-(2,3-dimethylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058389
(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 97044155
(3S)-N-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2235300
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 53079210
(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 97044216

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide (CID 97044178) is (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide is O=C(Nc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1.
What is the InChIKey of (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide?
The InChIKey is HZRKELVSXFMQQT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29ClN4O4S/c24-18-8-5-9-19(13-18)26-22(29)17-7-6-12-28(16-17)33(31,32)20-14-21(25-15-20)23(30)27-10-3-1-2-4-11-27/h5,8-9,13-15,17,25H,1-4,6-7,10-12,16H2,(H,26,29)/t17-/m1/s1.
What are the key properties of (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide?
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide has a molecular weight of 493.03 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 97044178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).