cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C18H26N2O3S — CID 38838505

IUPACcyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCCC3)CC2)cc1
InChIInChI=1S/C18H26N2O3S/c1-15-7-9-17(10-8-15)24(22,23)20-12-4-11-19(13-14-20)18(21)16-5-2-3-6-16/h7-10,16H,2-6,11-14H2,1H3
InChIKeyXGCJXYUBVXFIEJ-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.41
Rot. Bonds3

About cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 38838505) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID38838505
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Namecyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCCC3)CC2)cc1
InChIInChI=1S/C18H26N2O3S/c1-15-7-9-17(10-8-15)24(22,23)20-12-4-11-19(13-14-20)18(21)16-5-2-3-6-16/h7-10,16H,2-6,11-14H2,1H3
InChIKeyXGCJXYUBVXFIEJ-UHFFFAOYSA-N
XLogP2.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 51931000
(3R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
CID 9087013
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1327862
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
cyclopropyl-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110817571
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401627
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 8699978
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 55330043
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 38838505) is cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCCC3)CC2)cc1.
What is the InChIKey of cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is XGCJXYUBVXFIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-15-7-9-17(10-8-15)24(22,23)20-12-4-11-19(13-14-20)18(21)16-5-2-3-6-16/h7-10,16H,2-6,11-14H2,1H3.
What are the key properties of cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 350.48 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 38838505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).