[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone

C16H21ClN2O3S — CID 110799419

IUPAC[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C16H21ClN2O3S/c17-14-7-1-2-8-15(14)23(21,22)19-10-4-9-18(11-12-19)16(20)13-5-3-6-13/h1-2,7-8,13H,3-6,9-12H2
InChIKeyPBMUJGSYDWCLFO-UHFFFAOYSA-N
MW356.88 g/mol
LogP2.36
Rot. Bonds3

About [4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone

[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone (PubChem CID 110799419) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is [4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
PubChem CID110799419
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC Name[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C16H21ClN2O3S/c17-14-7-1-2-8-15(14)23(21,22)19-10-4-9-18(11-12-19)16(20)13-5-3-6-13/h1-2,7-8,13H,3-6,9-12H2
InChIKeyPBMUJGSYDWCLFO-UHFFFAOYSA-N
XLogP2.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 138808945
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 51151012
cyclopentyl-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone
CID 24945401
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 58702098
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 119686577
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110812061
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(1-propylpiperidin-2-yl)methanone
CID 55986053
cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799397

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone?
The IUPAC name of [4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone (CID 110799419) is [4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone?
The canonical SMILES for [4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CCCN(S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of [4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone?
The InChIKey is PBMUJGSYDWCLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c17-14-7-1-2-8-15(14)23(21,22)19-10-4-9-18(11-12-19)16(20)13-5-3-6-13/h1-2,7-8,13H,3-6,9-12H2.
What are the key properties of [4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone?
[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone has a molecular weight of 356.88 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 110799419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).