4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide

C14H13N3O2S2 — CID 79126584

IUPAC4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide
SMILESCc1ccc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2c1
InChIInChI=1S/C14H13N3O2S2/c1-9-2-7-12-13(8-9)20-14(17-12)16-10-3-5-11(6-4-10)21(15,18)19/h2-8H,1H3,(H,16,17)(H2,15,18,19)
InChIKeyGDYZKGJEVIOYSF-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.00
Rot. Bonds3

About 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide

4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide (PubChem CID 79126584) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide
PubChem CID79126584
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide
SMILESCc1ccc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2c1
InChIInChI=1S/C14H13N3O2S2/c1-9-2-7-12-13(8-9)20-14(17-12)16-10-3-5-11(6-4-10)21(15,18)19/h2-8H,1H3,(H,16,17)(H2,15,18,19)
InChIKeyGDYZKGJEVIOYSF-UHFFFAOYSA-N
XLogP3.00
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79127962
N-(3,4-dimethoxyphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79128816
6-methyl-N-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 79142410
4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 87070628
3-(1,3-benzothiazol-2-ylamino)benzenesulfonamide
CID 29067972
4-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide
CID 14700316
3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 16805736
4-(carbamoylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 78768294
N-(2-chloro-5-methylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 107637469
2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide
CID 7512999
2-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanamide
CID 79142506

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide (CID 79126584) is 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide is Cc1ccc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2c1.
What is the InChIKey of 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide?
The InChIKey is GDYZKGJEVIOYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-9-2-7-12-13(8-9)20-14(17-12)16-10-3-5-11(6-4-10)21(15,18)19/h2-8H,1H3,(H,16,17)(H2,15,18,19).
What are the key properties of 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide?
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide has a molecular weight of 319.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 79126584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).