4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide

C15H12N2O3S — CID 106998702

IUPAC4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)Nc1cccc(C=O)c1
InChIInChI=1S/C15H12N2O3S/c1-11-7-12(9-16)5-6-15(11)21(19,20)17-14-4-2-3-13(8-14)10-18/h2-8,10,17H,1H3
InChIKeyHFGGKYRUZAMRLL-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.48
Rot. Bonds4

About 4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide

4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide (PubChem CID 106998702) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide
PubChem CID106998702
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)Nc1cccc(C=O)c1
InChIInChI=1S/C15H12N2O3S/c1-11-7-12(9-16)5-6-15(11)21(19,20)17-14-4-2-3-13(8-14)10-18/h2-8,10,17H,1H3
InChIKeyHFGGKYRUZAMRLL-UHFFFAOYSA-N
XLogP2.48
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methylphenyl)-4-cyano-2-methylbenzenesulfonamide
CID 106996459
5-cyano-N-(4-formylphenyl)-2-methylbenzenesulfonamide
CID 106912855
4-cyano-N-(2-hydroxy-6-methylphenyl)-2-methylbenzenesulfonamide
CID 103930776
N-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 112989997
2,5-dibromo-N-(3-cyanophenyl)-4-methylbenzenesulfonamide
CID 80711667
N-(2-bromo-3-chlorophenyl)-4-cyano-2-methylbenzenesulfonamide
CID 103522055
N-(3-cyanophenyl)-2,5-dimethylbenzenesulfonamide
CID 2098329
2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 71874462
N-(2-aminophenyl)-4-cyano-2-methylbenzenesulfonamide
CID 106996452
4-amino-N-(4-cyanophenyl)-2-methylbenzenesulfonamide
CID 43257695
3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid
CID 167981446
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylbenzenesulfonamide
CID 167937246

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide (CID 106998702) is 4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)Nc1cccc(C=O)c1.
What is the InChIKey of 4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide?
The InChIKey is HFGGKYRUZAMRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-11-7-12(9-16)5-6-15(11)21(19,20)17-14-4-2-3-13(8-14)10-18/h2-8,10,17H,1H3.
What are the key properties of 4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide?
4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106998702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).