4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C21H33N3O3S — CID 53059649

IUPAC4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NCCC2=CCCCC2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H33N3O3S/c1-16-19(21(25)22-13-12-18-10-6-5-7-11-18)23-17(2)20(16)28(26,27)24-14-8-3-4-9-15-24/h10,23H,3-9,11-15H2,1-2H3,(H,22,25)
InChIKeyQMPNXPCAWZYIEG-UHFFFAOYSA-N
MW407.58 g/mol
LogP3.82
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 53059649) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID53059649
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NCCC2=CCCCC2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H33N3O3S/c1-16-19(21(25)22-13-12-18-10-6-5-7-11-18)23-17(2)20(16)28(26,27)24-14-8-3-4-9-15-24/h10,23H,3-9,11-15H2,1-2H3,(H,22,25)
InChIKeyQMPNXPCAWZYIEG-UHFFFAOYSA-N
XLogP3.82
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18108486
6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859308
N-[2-(cyclohexen-1-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859102
4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 53059664
4-amino-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 63101773
ethyl 4-[3-[(3R)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93069922
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8688198
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetamide
CID 20947071
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 4047398
3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059455
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835623
2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 874393

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 53059649) is 4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)NCCC2=CCCCC2)c(C)c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is QMPNXPCAWZYIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-16-19(21(25)22-13-12-18-10-6-5-7-11-18)23-17(2)20(16)28(26,27)24-14-8-3-4-9-15-24/h10,23H,3-9,11-15H2,1-2H3,(H,22,25).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 53059649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).