N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide

C17H10ClFN2O2S3 — CID 45271400

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H10ClFN2O2S3/c18-12-9-10(5-6-13(12)19)26(22,23)21-17-11(7-8-24-17)16-20-14-3-1-2-4-15(14)25-16/h1-9,21H
InChIKeyHJEHWOOTHHIGAE-UHFFFAOYSA-N
MW424.93 g/mol
LogP5.62
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 45271400) has the molecular formula C17H10ClFN2O2S3 and a molecular weight of 424.93 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID45271400
Molecular FormulaC17H10ClFN2O2S3
Molecular Weight424.93 g/mol
Exact Mass423.96
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H10ClFN2O2S3/c18-12-9-10(5-6-13(12)19)26(22,23)21-17-11(7-8-24-17)16-20-14-3-1-2-4-15(14)25-16/h1-9,21H
InChIKeyHJEHWOOTHHIGAE-UHFFFAOYSA-N
XLogP5.62
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide (CID 45271400) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide is O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is HJEHWOOTHHIGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O2S3/c18-12-9-10(5-6-13(12)19)26(22,23)21-17-11(7-8-24-17)16-20-14-3-1-2-4-15(14)25-16/h1-9,21H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 424.93 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 45271400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).