2-bromo-N-(1-cyanobutyl)benzenesulfonamide

C11H13BrN2O2S — CID 61123856

IUPAC2-bromo-N-(1-cyanobutyl)benzenesulfonamide
SMILESCCCC(C#N)NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H13BrN2O2S/c1-2-5-9(8-13)14-17(15,16)11-7-4-3-6-10(11)12/h3-4,6-7,9,14H,2,5H2,1H3
InChIKeyXUPGGUCDUDRQDN-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.42
Rot. Bonds5

About 2-bromo-N-(1-cyanobutyl)benzenesulfonamide

2-bromo-N-(1-cyanobutyl)benzenesulfonamide (PubChem CID 61123856) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 2-bromo-N-(1-cyanobutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1-cyanobutyl)benzenesulfonamide
PubChem CID61123856
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name2-bromo-N-(1-cyanobutyl)benzenesulfonamide
SMILESCCCC(C#N)NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H13BrN2O2S/c1-2-5-9(8-13)14-17(15,16)11-7-4-3-6-10(11)12/h3-4,6-7,9,14H,2,5H2,1H3
InChIKeyXUPGGUCDUDRQDN-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-cyanobutyl)naphthalene-1-sulfonamide
CID 115755819
2-bromo-N-pentan-2-ylbenzenesulfonamide
CID 3753439
4-bromo-N-(1-cyanobutyl)benzenesulfonamide
CID 61123069
2-bromo-N-octan-4-ylbenzenesulfonamide
CID 106025735
N-(1-cyanobutyl)quinoline-5-sulfonamide
CID 115755821
N-(1-cyanobutyl)-2,4-difluorobenzenesulfonamide
CID 61124655
N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide
CID 61122459
N-(1-cyanobutyl)-4-nitrobenzenesulfonamide
CID 61122661
5-cyano-N-(1-cyanobutyl)thiophene-2-sulfonamide
CID 106266731
2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 25043542
N-(1-cyanobutyl)ethanesulfonamide
CID 61125057
2-bromo-N-[(2R)-4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 94227411

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-cyanobutyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(1-cyanobutyl)benzenesulfonamide (CID 61123856) is 2-bromo-N-(1-cyanobutyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(1-cyanobutyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(1-cyanobutyl)benzenesulfonamide is CCCC(C#N)NS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(1-cyanobutyl)benzenesulfonamide?
The InChIKey is XUPGGUCDUDRQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-2-5-9(8-13)14-17(15,16)11-7-4-3-6-10(11)12/h3-4,6-7,9,14H,2,5H2,1H3.
What are the key properties of 2-bromo-N-(1-cyanobutyl)benzenesulfonamide?
2-bromo-N-(1-cyanobutyl)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 2-bromo-N-(1-cyanobutyl)benzenesulfonamide is sourced from PubChem (CID 61123856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).