N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide

C13H12N2O2S3 — CID 16934138

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
SMILESCc1ccc(C)c2sc(NS(=O)(=O)c3cccs3)nc12
InChIInChI=1S/C13H12N2O2S3/c1-8-5-6-9(2)12-11(8)14-13(19-12)15-20(16,17)10-4-3-7-18-10/h3-7H,1-2H3,(H,14,15)
InChIKeyCUNYEMONRGQCEP-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.78
Rot. Bonds3

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide (PubChem CID 16934138) has the molecular formula C13H12N2O2S3 and a molecular weight of 324.45 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
PubChem CID16934138
Molecular FormulaC13H12N2O2S3
Molecular Weight324.45 g/mol
Exact Mass324.01
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
SMILESCc1ccc(C)c2sc(NS(=O)(=O)c3cccs3)nc12
InChIInChI=1S/C13H12N2O2S3/c1-8-5-6-9(2)12-11(8)14-13(19-12)15-20(16,17)10-4-3-7-18-10/h3-7H,1-2H3,(H,14,15)
InChIKeyCUNYEMONRGQCEP-UHFFFAOYSA-N
XLogP3.78
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 16934141
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide
CID 16934102
N-(4,5-dichloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 16934134
N-(6-methyl-2-pyridinyl)thiophene-2-sulfonamide
CID 893587
N-(2,6-dimethylphenyl)thiophene-2-sulfonamide
CID 765837
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 17100360
N-(5-bromo-2-methylphenyl)thiophene-2-sulfonamide
CID 3864055
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide
CID 108783410
N-(3-hydroxy-4-methylphenyl)thiophene-2-sulfonamide
CID 3790087
N-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide
CID 8603530
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 56592927
N-(2-methyl-5-nitrophenyl)thiophene-2-sulfonamide
CID 971680

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide (CID 16934138) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide is Cc1ccc(C)c2sc(NS(=O)(=O)c3cccs3)nc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
The InChIKey is CUNYEMONRGQCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S3/c1-8-5-6-9(2)12-11(8)14-13(19-12)15-20(16,17)10-4-3-7-18-10/h3-7H,1-2H3,(H,14,15).
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide has a molecular weight of 324.45 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 16934138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).