cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C17H24N2O3S — CID 110799404

IUPACcyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(S(=O)(=O)N2CCCN(C(=O)C3CCC3)CC2)c1
InChIInChI=1S/C17H24N2O3S/c1-14-5-2-8-16(13-14)23(21,22)19-10-4-9-18(11-12-19)17(20)15-6-3-7-15/h2,5,8,13,15H,3-4,6-7,9-12H2,1H3
InChIKeyPDDWMPRZRQAZOW-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.02
Rot. Bonds3

About cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 110799404) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID110799404
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Namecyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(S(=O)(=O)N2CCCN(C(=O)C3CCC3)CC2)c1
InChIInChI=1S/C17H24N2O3S/c1-14-5-2-8-16(13-14)23(21,22)19-10-4-9-18(11-12-19)17(20)15-6-3-7-15/h2,5,8,13,15H,3-4,6-7,9-12H2,1H3
InChIKeyPDDWMPRZRQAZOW-UHFFFAOYSA-N
XLogP2.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
cyclopentyl-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818032
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110797103
phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799319
[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-cyclopropylmethanone
CID 61113905
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667255
[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810509
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110799419
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 8699978

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 110799404) is cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Cc1cccc(S(=O)(=O)N2CCCN(C(=O)C3CCC3)CC2)c1.
What is the InChIKey of cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is PDDWMPRZRQAZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-14-5-2-8-16(13-14)23(21,22)19-10-4-9-18(11-12-19)17(20)15-6-3-7-15/h2,5,8,13,15H,3-4,6-7,9-12H2,1H3.
What are the key properties of cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 336.46 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110799404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).