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

C13H17BrN2O3S — CID 102847434

IUPAC4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCCN(C)C(=O)C2)c(Br)c1
InChIInChI=1S/C13H17BrN2O3S/c1-10-4-5-12(11(14)8-10)20(18,19)16-7-3-6-15(2)13(17)9-16/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyXLDVOAVENQPVCB-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.61
Rot. Bonds2

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

4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one (PubChem CID 102847434) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
PubChem CID102847434
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCCN(C)C(=O)C2)c(Br)c1
InChIInChI=1S/C13H17BrN2O3S/c1-10-4-5-12(11(14)8-10)20(18,19)16-7-3-6-15(2)13(17)9-16/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyXLDVOAVENQPVCB-UHFFFAOYSA-N
XLogP1.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dibromophenyl)sulfonyl-1-methylpiperazin-2-one
CID 64695379
4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 52865112
1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62924342
5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 102888695
4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 107343955
4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one
CID 102888753
1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane
CID 21210164
1-(2-bromo-4-methylphenyl)sulfonyl-4-ethyl-4-methylpiperidine
CID 62733884
1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 78989321
2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 52567580
4-[(4-amino-3-pyridinyl)sulfonyl]-1-methyl-1,4-diazepan-2-one
CID 102892173
1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine
CID 61169572

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one (CID 102847434) is 4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one is Cc1ccc(S(=O)(=O)N2CCCN(C)C(=O)C2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one?
The InChIKey is XLDVOAVENQPVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-10-4-5-12(11(14)8-10)20(18,19)16-7-3-6-15(2)13(17)9-16/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one?
4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one has a molecular weight of 361.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102847434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).