cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C18H26N2O4S — CID 110799397

IUPACcyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCC3)CC2)c(C)c1
InChIInChI=1S/C18H26N2O4S/c1-14-13-16(24-2)7-8-17(14)25(22,23)20-10-4-9-19(11-12-20)18(21)15-5-3-6-15/h7-8,13,15H,3-6,9-12H2,1-2H3
InChIKeyPTRGCYOWVKBXGN-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.03
Rot. Bonds4

About cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 110799397) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID110799397
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Namecyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCC3)CC2)c(C)c1
InChIInChI=1S/C18H26N2O4S/c1-14-13-16(24-2)7-8-17(14)25(22,23)20-10-4-9-19(11-12-20)18(21)15-5-3-6-15/h7-8,13,15H,3-6,9-12H2,1-2H3
InChIKeyPTRGCYOWVKBXGN-UHFFFAOYSA-N
XLogP2.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818749
1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110818820
cyclohexyl-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347022
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822
cyclopentyl-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818032
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55556402
[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110799419
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
cyclobutyl-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818774
[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 110818768
cyclohexyl-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347019
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 110799397) is cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCC3)CC2)c(C)c1.
What is the InChIKey of cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is PTRGCYOWVKBXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-14-13-16(24-2)7-8-17(14)25(22,23)20-10-4-9-19(11-12-20)18(21)15-5-3-6-15/h7-8,13,15H,3-6,9-12H2,1-2H3.
What are the key properties of cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 366.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110799397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).