N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide

C10H11BrN2O2S — CID 106998772

IUPACN-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCCBr
InChIInChI=1S/C10H11BrN2O2S/c1-8-6-9(7-12)2-3-10(8)16(14,15)13-5-4-11/h2-3,6,13H,4-5H2,1H3
InChIKeyOVNHSPOGDCNWHW-UHFFFAOYSA-N
MW303.18 g/mol
LogP1.54
Rot. Bonds4

About N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide

N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide (PubChem CID 106998772) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide
PubChem CID106998772
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC NameN-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCCBr
InChIInChI=1S/C10H11BrN2O2S/c1-8-6-9(7-12)2-3-10(8)16(14,15)13-5-4-11/h2-3,6,13H,4-5H2,1H3
InChIKeyOVNHSPOGDCNWHW-UHFFFAOYSA-N
XLogP1.54
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-(2-iodoethyl)-2-methylbenzenesulfonamide
CID 106442162
N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998775
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide
CID 103080918
4-cyano-2-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 103717223
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 103836757
N-[2-(4-aminopyrazol-1-yl)ethyl]-4-cyano-2-methylbenzenesulfonamide
CID 106996486
4-cyano-2-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990968
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
3-[(4-cyano-2-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 103824163
4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 106997288
4-cyano-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]benzenesulfonamide
CID 106997265

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide (CID 106998772) is N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)NCCBr.
What is the InChIKey of N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide?
The InChIKey is OVNHSPOGDCNWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c1-8-6-9(7-12)2-3-10(8)16(14,15)13-5-4-11/h2-3,6,13H,4-5H2,1H3.
What are the key properties of N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide?
N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide has a molecular weight of 303.18 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide is sourced from PubChem (CID 106998772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).