4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide

C11H10N2O2S — CID 106832941

IUPAC4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C11H10N2O2S/c1-3-6-13-16(14,15)11-5-4-10(8-12)9(2)7-11/h1,4-5,7,13H,6H2,2H3
InChIKeyBAFDTWGRLUKAOE-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.78
Rot. Bonds3

About 4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide

4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 106832941) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID106832941
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C11H10N2O2S/c1-3-6-13-16(14,15)11-5-4-10(8-12)9(2)7-11/h1,4-5,7,13H,6H2,2H3
InChIKeyBAFDTWGRLUKAOE-UHFFFAOYSA-N
XLogP0.78
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
CID 106833285
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859
4-cyano-3-methyl-N-octylbenzenesulfonamide
CID 106919852
4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide
CID 106833407
N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide
CID 106832854
4-cyano-N-(cyclopentylmethyl)-3-methylbenzenesulfonamide
CID 106833028
4-cyano-3-methyl-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 106833079
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide
CID 106833452
4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide
CID 106833352
4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
CID 106833347

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide (CID 106832941) is 4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is BAFDTWGRLUKAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-3-6-13-16(14,15)11-5-4-10(8-12)9(2)7-11/h1,4-5,7,13H,6H2,2H3.
What are the key properties of 4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide?
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 234.28 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 106832941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).