3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide

C11H13BrN2O2S — CID 62648307

IUPAC3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide
SMILESCCC(CC#N)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H13BrN2O2S/c1-2-10(6-7-13)14-17(15,16)11-5-3-4-9(12)8-11/h3-5,8,10,14H,2,6H2,1H3
InChIKeyUANFCDIMTSYQLC-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.42
Rot. Bonds5

About 3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide

3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide (PubChem CID 62648307) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide
PubChem CID62648307
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide
SMILESCCC(CC#N)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H13BrN2O2S/c1-2-10(6-7-13)14-17(15,16)11-5-3-4-9(12)8-11/h3-5,8,10,14H,2,6H2,1H3
InChIKeyUANFCDIMTSYQLC-UHFFFAOYSA-N
XLogP2.42
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide
CID 62647600
3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62646004
4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide
CID 116527511
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
3-[(3-bromophenyl)sulfonylamino]pentanethioamide
CID 55101638
N-(1-cyanobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 62645831
N-(1-cyanobutan-2-yl)-4-methoxybenzenesulfonamide
CID 62647776
3-(pentan-3-ylsulfamoyl)benzenesulfonyl chloride
CID 43108680
3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 55681636
N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 62647076
3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510419
2-(3-bromophenyl)sulfonylbutanenitrile
CID 62803557

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide (CID 62648307) is 3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide is CCC(CC#N)NS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide?
The InChIKey is UANFCDIMTSYQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-2-10(6-7-13)14-17(15,16)11-5-3-4-9(12)8-11/h3-5,8,10,14H,2,6H2,1H3.
What are the key properties of 3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide?
3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide has a molecular weight of 317.21 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 62648307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).