3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide

C14H15N3O2S2 — CID 61109836

IUPAC3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2sc(C)c(C)c2C#N)cc1N
InChIInChI=1S/C14H15N3O2S2/c1-8-4-5-11(6-13(8)16)21(18,19)17-14-12(7-15)9(2)10(3)20-14/h4-6,17H,16H2,1-3H3
InChIKeyPMPAHYYFCBHUMX-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.93
Rot. Bonds3

About 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide

3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide (PubChem CID 61109836) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide
PubChem CID61109836
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2sc(C)c(C)c2C#N)cc1N
InChIInChI=1S/C14H15N3O2S2/c1-8-4-5-11(6-13(8)16)21(18,19)17-14-12(7-15)9(2)10(3)20-14/h4-6,17H,16H2,1-3H3
InChIKeyPMPAHYYFCBHUMX-UHFFFAOYSA-N
XLogP2.93
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-fluorobenzenesulfonamide
CID 82845468
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methoxybenzenesulfonamide
CID 45147330
2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide
CID 61110212
3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676
2-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyridine-3-sulfonamide
CID 61052071
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide
CID 60984796
3-amino-4-methyl-N-pyrimidin-5-ylbenzenesulfonamide
CID 107587481
3-amino-4-methyl-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114911645
2-(4-chlorophenyl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 7287169
4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide
CID 107802523
3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide
CID 115329217
3-amino-N-(2-cyano-3-methylphenyl)benzenesulfonamide
CID 107802519

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide (CID 61109836) is 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2sc(C)c(C)c2C#N)cc1N.
What is the InChIKey of 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is PMPAHYYFCBHUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-8-4-5-11(6-13(8)16)21(18,19)17-14-12(7-15)9(2)10(3)20-14/h4-6,17H,16H2,1-3H3.
What are the key properties of 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide?
3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 321.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 61109836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).