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

C11H13BrN2O2S — CID 61123069

IUPAC4-bromo-N-(1-cyanobutyl)benzenesulfonamide
SMILESCCCC(C#N)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2O2S/c1-2-3-10(8-13)14-17(15,16)11-6-4-9(12)5-7-11/h4-7,10,14H,2-3H2,1H3
InChIKeyLQDGPXIOEOECRO-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.42
Rot. Bonds5

About 4-bromo-N-(1-cyanobutyl)benzenesulfonamide

4-bromo-N-(1-cyanobutyl)benzenesulfonamide (PubChem CID 61123069) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 4-bromo-N-(1-cyanobutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1-cyanobutyl)benzenesulfonamide
PubChem CID61123069
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name4-bromo-N-(1-cyanobutyl)benzenesulfonamide
SMILESCCCC(C#N)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2O2S/c1-2-3-10(8-13)14-17(15,16)11-6-4-9(12)5-7-11/h4-7,10,14H,2-3H2,1H3
InChIKeyLQDGPXIOEOECRO-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)-4-nitrobenzenesulfonamide
CID 61122661
2-bromo-N-(1-cyanobutyl)benzenesulfonamide
CID 61123856
N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 61124454
N-(1-cyanobutyl)-1H-pyrazole-4-sulfonamide
CID 61123860
5-cyano-N-(1-cyanobutyl)thiophene-2-sulfonamide
CID 106266731
4-bromo-N-hexan-2-ylbenzenesulfonamide
CID 55050164
4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride
CID 126819584
N-(1-cyanobutyl)-2,4-difluorobenzenesulfonamide
CID 61124655
N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide
CID 61122459
N-(1-cyanobutyl)naphthalene-1-sulfonamide
CID 115755819
N-(1-cyanobutyl)ethanesulfonamide
CID 61125057
N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
CID 53465731

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-cyanobutyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(1-cyanobutyl)benzenesulfonamide (CID 61123069) is 4-bromo-N-(1-cyanobutyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1-cyanobutyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1-cyanobutyl)benzenesulfonamide is CCCC(C#N)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(1-cyanobutyl)benzenesulfonamide?
The InChIKey is LQDGPXIOEOECRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-2-3-10(8-13)14-17(15,16)11-6-4-9(12)5-7-11/h4-7,10,14H,2-3H2,1H3.
What are the key properties of 4-bromo-N-(1-cyanobutyl)benzenesulfonamide?
4-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 4-bromo-N-(1-cyanobutyl)benzenesulfonamide is sourced from PubChem (CID 61123069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).