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

C24H32N4O5S — CID 97044174

IUPAC(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCCCC4)c3)C2)c1
InChIInChI=1S/C24H32N4O5S/c1-33-20-10-6-9-19(14-20)26-23(29)18-8-7-13-28(17-18)34(31,32)21-15-22(25-16-21)24(30)27-11-4-2-3-5-12-27/h6,9-10,14-16,18,25H,2-5,7-8,11-13,17H2,1H3,(H,26,29)/t18-/m1/s1
InChIKeyDKOVQJAWRMSVKI-GOSISDBHSA-N
MW488.61 g/mol
LogP3.08
Rot. Bonds6

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

(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide (PubChem CID 97044174) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
PubChem CID97044174
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCCCC4)c3)C2)c1
InChIInChI=1S/C24H32N4O5S/c1-33-20-10-6-9-19(14-20)26-23(29)18-8-7-13-28(17-18)34(31,32)21-15-22(25-16-21)24(30)27-11-4-2-3-5-12-27/h6,9-10,14-16,18,25H,2-5,7-8,11-13,17H2,1H3,(H,26,29)/t18-/m1/s1
InChIKeyDKOVQJAWRMSVKI-GOSISDBHSA-N
XLogP3.08
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-chlorophenyl)piperidine-3-carboxamide
CID 97044178
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
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)-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-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 53079209
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 41302466
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 53079210
(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 97044155
(3S)-N-(4-methylphenyl)-1-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058474

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide (CID 97044174) is (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide is COc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCCCC4)c3)C2)c1.
What is the InChIKey of (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide?
The InChIKey is DKOVQJAWRMSVKI-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-33-20-10-6-9-19(14-20)26-23(29)18-8-7-13-28(17-18)34(31,32)21-15-22(25-16-21)24(30)27-11-4-2-3-5-12-27/h6,9-10,14-16,18,25H,2-5,7-8,11-13,17H2,1H3,(H,26,29)/t18-/m1/s1.
What are the key properties of (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide?
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-methoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 97044174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).