2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide

C12H17BrN2O4S2 — CID 115729445

IUPAC2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide
SMILESCC(CCNC(=O)c1cc(S(N)(=O)=O)ccc1Br)S(C)=O
InChIInChI=1S/C12H17BrN2O4S2/c1-8(20(2)17)5-6-15-12(16)10-7-9(21(14,18)19)3-4-11(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H2,14,18,19)
InChIKeyFQAOCELDYUMWKV-UHFFFAOYSA-N
MW397.32 g/mol
LogP0.98
Rot. Bonds6

About 2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide

2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide (PubChem CID 115729445) has the molecular formula C12H17BrN2O4S2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide
PubChem CID115729445
Molecular FormulaC12H17BrN2O4S2
Molecular Weight397.32 g/mol
Exact Mass395.98
IUPAC Name2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide
SMILESCC(CCNC(=O)c1cc(S(N)(=O)=O)ccc1Br)S(C)=O
InChIInChI=1S/C12H17BrN2O4S2/c1-8(20(2)17)5-6-15-12(16)10-7-9(21(14,18)19)3-4-11(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H2,14,18,19)
InChIKeyFQAOCELDYUMWKV-UHFFFAOYSA-N
XLogP0.98
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide
CID 115742493
2-bromo-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 31540706
4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide
CID 115729503
2-bromo-N-(5-methylhexan-2-yl)-5-sulfamoylbenzamide
CID 42940827
4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide
CID 115729437
2-bromo-N-(2-phenoxyethyl)-5-sulfamoylbenzamide
CID 26676757
2-hydroxy-5-methyl-N-(3-methylsulfinylbutyl)benzamide
CID 115735985
2,3-difluoro-N-(3-methylsulfinylbutyl)benzamide
CID 113262853
3-amino-N-(3-methylsulfinylbutyl)naphthalene-2-carboxamide
CID 115734819
N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide
CID 134057435
2-bromo-N-[3-(N-methylanilino)propyl]-5-sulfamoylbenzamide
CID 25336077
2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26253332

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide?
The IUPAC name of 2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide (CID 115729445) is 2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide.
What is the SMILES notation for 2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide?
The canonical SMILES for 2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide is CC(CCNC(=O)c1cc(S(N)(=O)=O)ccc1Br)S(C)=O.
What is the InChIKey of 2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide?
The InChIKey is FQAOCELDYUMWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S2/c1-8(20(2)17)5-6-15-12(16)10-7-9(21(14,18)19)3-4-11(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H2,14,18,19).
What are the key properties of 2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide?
2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide has a molecular weight of 397.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide is sourced from PubChem (CID 115729445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).