3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide

C10H11BrN2O2S — CID 75389580

IUPAC3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C#N)cc1Br
InChIInChI=1S/C10H11BrN2O2S/c1-7-3-4-9(5-10(7)11)16(14,15)13-8(2)6-12/h3-5,8,13H,1-2H3
InChIKeyJCRXJYUZXIXOBS-UHFFFAOYSA-N
MW303.18 g/mol
LogP1.95
Rot. Bonds3

About 3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide

3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide (PubChem CID 75389580) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is 3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide
PubChem CID75389580
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC Name3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C#N)cc1Br
InChIInChI=1S/C10H11BrN2O2S/c1-7-3-4-9(5-10(7)11)16(14,15)13-8(2)6-12/h3-5,8,13H,1-2H3
InChIKeyJCRXJYUZXIXOBS-UHFFFAOYSA-N
XLogP1.95
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide (CID 75389580) is 3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)C#N)cc1Br.
What is the InChIKey of 3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide?
The InChIKey is JCRXJYUZXIXOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c1-7-3-4-9(5-10(7)11)16(14,15)13-8(2)6-12/h3-5,8,13H,1-2H3.
What are the key properties of 3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide?
3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide has a molecular weight of 303.18 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 75389580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).