3-bromo-N-(3-cyanopropyl)benzenesulfonamide

C10H11BrN2O2S — CID 62665683

IUPAC3-bromo-N-(3-cyanopropyl)benzenesulfonamide
SMILESN#CCCCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H11BrN2O2S/c11-9-4-3-5-10(8-9)16(14,15)13-7-2-1-6-12/h3-5,8,13H,1-2,7H2
InChIKeyZRQDCKFRXGQJEH-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.03
Rot. Bonds5

About 3-bromo-N-(3-cyanopropyl)benzenesulfonamide

3-bromo-N-(3-cyanopropyl)benzenesulfonamide (PubChem CID 62665683) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is 3-bromo-N-(3-cyanopropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(3-cyanopropyl)benzenesulfonamide
PubChem CID62665683
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC Name3-bromo-N-(3-cyanopropyl)benzenesulfonamide
SMILESN#CCCCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H11BrN2O2S/c11-9-4-3-5-10(8-9)16(14,15)13-7-2-1-6-12/h3-5,8,13H,1-2,7H2
InChIKeyZRQDCKFRXGQJEH-UHFFFAOYSA-N
XLogP2.03
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanopropyl)-3-methylbenzenesulfonamide
CID 62667392
3-bromo-N-hexylbenzenesulfonamide
CID 31481292
N-(2-aminoethyl)-3-bromobenzenesulfonamide;hydrochloride
CID 119960213
3-bromo-N-(3-chlorobutyl)benzenesulfonamide
CID 65033049
N-(3-cyanopropyl)-4-fluorobenzenesulfonamide
CID 62668481
3-[(3-bromophenyl)sulfonylamino]propanamide
CID 60639037
5-[(3-bromophenyl)sulfonylamino]-N'-hydroxypentanimidamide
CID 77036740
3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide
CID 113430481
3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62648307
3-[(3-bromophenyl)sulfonylamino]-N-(3-methylbutan-2-yl)propanamide
CID 55376365
3-bromo-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 7514376
2-[(3-bromophenyl)sulfonylamino]ethyl carbamate
CID 83204442

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-cyanopropyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(3-cyanopropyl)benzenesulfonamide (CID 62665683) is 3-bromo-N-(3-cyanopropyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(3-cyanopropyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(3-cyanopropyl)benzenesulfonamide is N#CCCCNS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(3-cyanopropyl)benzenesulfonamide?
The InChIKey is ZRQDCKFRXGQJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c11-9-4-3-5-10(8-9)16(14,15)13-7-2-1-6-12/h3-5,8,13H,1-2,7H2.
What are the key properties of 3-bromo-N-(3-cyanopropyl)benzenesulfonamide?
3-bromo-N-(3-cyanopropyl)benzenesulfonamide has a molecular weight of 303.18 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-cyanopropyl)benzenesulfonamide is sourced from PubChem (CID 62665683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).