5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide

C14H14N4O2S — CID 107802604

IUPAC5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide
SMILESCc1cccc(Nc2ccc(N)cc2S(N)(=O)=O)c1C#N
InChIInChI=1S/C14H14N4O2S/c1-9-3-2-4-12(11(9)8-15)18-13-6-5-10(16)7-14(13)21(17,19)20/h2-7,18H,16H2,1H3,(H2,17,19,20)
InChIKeyOOEGXRUFPXCEHB-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.84
Rot. Bonds3

About 5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide

5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide (PubChem CID 107802604) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide
PubChem CID107802604
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide
SMILESCc1cccc(Nc2ccc(N)cc2S(N)(=O)=O)c1C#N
InChIInChI=1S/C14H14N4O2S/c1-9-3-2-4-12(11(9)8-15)18-13-6-5-10(16)7-14(13)21(17,19)20/h2-7,18H,16H2,1H3,(H2,17,19,20)
InChIKeyOOEGXRUFPXCEHB-UHFFFAOYSA-N
XLogP1.84
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide
CID 82692015
5-amino-2-(2-chloro-4-cyanoanilino)benzenesulfonamide
CID 107807019
5-amino-2-(2-methylsulfanylanilino)benzenesulfonamide
CID 107643436
3-amino-N-(2-cyano-3-methylphenyl)benzenesulfonamide
CID 107802519
5-amino-2-(2-methylanilino)benzenesulfonic acid
CID 53423153
2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
CID 107802726
5-amino-N-methyl-2-(2-methylanilino)benzenesulfonamide
CID 103286687
2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile
CID 107802648
5-amino-N-(2-cyano-3-fluorophenyl)-2-methylbenzenesulfonamide
CID 43580304
5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide
CID 107802401
2-amino-3-(2-cyano-3-methylanilino)benzoic acid
CID 107800519
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile
CID 107802599

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide?
The IUPAC name of 5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide (CID 107802604) is 5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide?
The canonical SMILES for 5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide is Cc1cccc(Nc2ccc(N)cc2S(N)(=O)=O)c1C#N.
What is the InChIKey of 5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide?
The InChIKey is OOEGXRUFPXCEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-9-3-2-4-12(11(9)8-15)18-13-6-5-10(16)7-14(13)21(17,19)20/h2-7,18H,16H2,1H3,(H2,17,19,20).
What are the key properties of 5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide?
5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide has a molecular weight of 302.36 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide is sourced from PubChem (CID 107802604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).