3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide

C13H16N2O3S — CID 47204653

IUPAC3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N(C)CC(C)C#N)c1
InChIInChI=1S/C13H16N2O3S/c1-10(8-14)9-15(3)19(17,18)13-6-4-5-12(7-13)11(2)16/h4-7,10H,9H2,1-3H3
InChIKeyUTGILQFAYLTUME-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.67
Rot. Bonds5

About 3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide

3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide (PubChem CID 47204653) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
PubChem CID47204653
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N(C)CC(C)C#N)c1
InChIInChI=1S/C13H16N2O3S/c1-10(8-14)9-15(3)19(17,18)13-6-4-5-12(7-13)11(2)16/h4-7,10H,9H2,1-3H3
InChIKeyUTGILQFAYLTUME-UHFFFAOYSA-N
XLogP1.67
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43272373
N-(2-cyanopropyl)-3-fluoro-N-methylbenzenesulfonamide
CID 42961147
3-acetyl-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384500
3-acetyl-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43430441
methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]benzoate
CID 62334814
2-chloro-N-(2-cyanopropyl)-N-methylpyridine-4-sulfonamide
CID 61046101
3-acetyl-N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 43021359
4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
CID 79185385
3-acetyl-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 60539379
3-acetyl-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82951128
3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid
CID 60951075
N-(2-cyanopropyl)-4-(ethylamino)-N-methylbenzenesulfonamide
CID 62158366

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide (CID 47204653) is 3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)N(C)CC(C)C#N)c1.
What is the InChIKey of 3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide?
The InChIKey is UTGILQFAYLTUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-10(8-14)9-15(3)19(17,18)13-6-4-5-12(7-13)11(2)16/h4-7,10H,9H2,1-3H3.
What are the key properties of 3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide?
3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 47204653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).