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

C13H12ClN3O2S2 — CID 61110212

IUPAC2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide
SMILESCc1sc(NS(=O)(=O)c2ccc(Cl)cc2N)c(C#N)c1C
InChIInChI=1S/C13H12ClN3O2S2/c1-7-8(2)20-13(10(7)6-15)17-21(18,19)12-4-3-9(14)5-11(12)16/h3-5,17H,16H2,1-2H3
InChIKeyNFKHKCOFKGMODW-UHFFFAOYSA-N
MW341.85 g/mol
LogP3.27
Rot. Bonds3

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

2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide (PubChem CID 61110212) has the molecular formula C13H12ClN3O2S2 and a molecular weight of 341.85 g/mol. Its IUPAC name is 2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide
PubChem CID61110212
Molecular FormulaC13H12ClN3O2S2
Molecular Weight341.85 g/mol
Exact Mass341.01
IUPAC Name2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide
SMILESCc1sc(NS(=O)(=O)c2ccc(Cl)cc2N)c(C#N)c1C
InChIInChI=1S/C13H12ClN3O2S2/c1-7-8(2)20-13(10(7)6-15)17-21(18,19)12-4-3-9(14)5-11(12)16/h3-5,17H,16H2,1-2H3
InChIKeyNFKHKCOFKGMODW-UHFFFAOYSA-N
XLogP3.27
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide?
The IUPAC name of 2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide (CID 61110212) is 2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide is Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2N)c(C#N)c1C.
What is the InChIKey of 2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide?
The InChIKey is NFKHKCOFKGMODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S2/c1-7-8(2)20-13(10(7)6-15)17-21(18,19)12-4-3-9(14)5-11(12)16/h3-5,17H,16H2,1-2H3.
What are the key properties of 2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide?
2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide has a molecular weight of 341.85 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide is sourced from PubChem (CID 61110212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).