1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one

C12H15BrN2O3S — CID 131963610

IUPAC1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1cc(Br)ccc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C12H15BrN2O3S/c1-9-8-10(13)2-3-11(9)19(17,18)15-6-4-12(16)14-5-7-15/h2-3,8H,4-7H2,1H3,(H,14,16)
InChIKeyBABBOACEWPLSCM-UHFFFAOYSA-N
MW347.23 g/mol
LogP1.27
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one

1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 131963610) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID131963610
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1cc(Br)ccc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C12H15BrN2O3S/c1-9-8-10(13)2-3-11(9)19(17,18)15-6-4-12(16)14-5-7-15/h2-3,8H,4-7H2,1H3,(H,14,16)
InChIKeyBABBOACEWPLSCM-UHFFFAOYSA-N
XLogP1.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 30668162
3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
CID 106998164
1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 63004972
1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710377
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 110727945
1-(4-bromo-2-methylphenyl)sulfonylpiperidin-4-amine
CID 120705873
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 107327121
1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one
CID 60709201
1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 103171468
1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 154738616
1-(4-bromo-2-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15944015
1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione
CID 60703229

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 131963610) is 1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1cc(Br)ccc1S(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is BABBOACEWPLSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-9-8-10(13)2-3-11(9)19(17,18)15-6-4-12(16)14-5-7-15/h2-3,8H,4-7H2,1H3,(H,14,16).
What are the key properties of 1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one?
1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 347.23 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 131963610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).