(2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone

C13H17BrN2O3S — CID 122147503

IUPAC(2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(Br)c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C13H17BrN2O3S/c1-20(18,19)10-3-4-12(14)11(9-10)13(17)16-7-2-5-15-6-8-16/h3-4,9,15H,2,5-8H2,1H3
InChIKeyYTYKQSDOWJUDSP-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.29
Rot. Bonds2

About (2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone

(2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone (PubChem CID 122147503) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is (2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone
PubChem CID122147503
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name(2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(Br)c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C13H17BrN2O3S/c1-20(18,19)10-3-4-12(14)11(9-10)13(17)16-7-2-5-15-6-8-16/h3-4,9,15H,2,5-8H2,1H3
InChIKeyYTYKQSDOWJUDSP-UHFFFAOYSA-N
XLogP1.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-pyrrolidin-1-ylmethanone
CID 32615367
(5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119416876
(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 82547204
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403609
4-bromo-3-(4,4-dimethylpiperidine-1-carbonyl)benzenesulfonamide
CID 62922553
3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 119416470
(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone
CID 113265244
3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119414668
N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide
CID 119414359
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591259

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone (CID 122147503) is (2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone is CS(=O)(=O)c1ccc(Br)c(C(=O)N2CCCNCC2)c1.
What is the InChIKey of (2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone?
The InChIKey is YTYKQSDOWJUDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-20(18,19)10-3-4-12(14)11(9-10)13(17)16-7-2-5-15-6-8-16/h3-4,9,15H,2,5-8H2,1H3.
What are the key properties of (2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone?
(2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone has a molecular weight of 361.26 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 122147503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).