4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one

C11H13BrN2O3S — CID 62896700

IUPAC4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2cccc(Br)c2)CCCN1
InChIInChI=1S/C11H13BrN2O3S/c12-9-3-1-4-10(7-9)18(16,17)14-6-2-5-13-11(15)8-14/h1,3-4,7H,2,5-6,8H2,(H,13,15)
InChIKeyOMUZHXXNFFFBOT-UHFFFAOYSA-N
MW333.21 g/mol
LogP0.96
Rot. Bonds2

About 4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one

4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one (PubChem CID 62896700) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one
PubChem CID62896700
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2cccc(Br)c2)CCCN1
InChIInChI=1S/C11H13BrN2O3S/c12-9-3-1-4-10(7-9)18(16,17)14-6-2-5-13-11(15)8-14/h1,3-4,7H,2,5-6,8H2,(H,13,15)
InChIKeyOMUZHXXNFFFBOT-UHFFFAOYSA-N
XLogP0.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 62898760
4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one
CID 103697549
4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one
CID 62898004
4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 65366054
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
4-[3-(1-aminoethyl)phenyl]sulfonylpiperazin-2-one
CID 43106971
4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 119418489
4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one
CID 62897265
4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one
CID 65366121
4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
CID 62896508
4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one
CID 62898950
1-(3-bromophenyl)sulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 46799835

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one?
The IUPAC name of 4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one (CID 62896700) is 4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one is O=C1CN(S(=O)(=O)c2cccc(Br)c2)CCCN1.
What is the InChIKey of 4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one?
The InChIKey is OMUZHXXNFFFBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c12-9-3-1-4-10(7-9)18(16,17)14-6-2-5-13-11(15)8-14/h1,3-4,7H,2,5-6,8H2,(H,13,15).
What are the key properties of 4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one?
4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one has a molecular weight of 333.21 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 62896700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).