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

C17H10ClFN2O2S3 — CID 45273162

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1cccc(Cl)c1F
InChIInChI=1S/C17H10ClFN2O2S3/c18-11-4-3-7-14(15(11)19)26(22,23)21-17-10(8-9-24-17)16-20-12-5-1-2-6-13(12)25-16/h1-9,21H
InChIKeyYWGUGSBEWBRBFU-UHFFFAOYSA-N
MW424.93 g/mol
LogP5.62
Rot. Bonds4

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

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-2-fluorobenzenesulfonamide (PubChem CID 45273162) 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-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-2-fluorobenzenesulfonamide
PubChem CID45273162
Molecular FormulaC17H10ClFN2O2S3
Molecular Weight424.93 g/mol
Exact Mass423.96
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1cccc(Cl)c1F
InChIInChI=1S/C17H10ClFN2O2S3/c18-11-4-3-7-14(15(11)19)26(22,23)21-17-10(8-9-24-17)16-20-12-5-1-2-6-13(12)25-16/h1-9,21H
InChIKeyYWGUGSBEWBRBFU-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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-2-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-2-fluorobenzenesulfonamide (CID 45273162) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-2-fluorobenzenesulfonamide is O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1cccc(Cl)c1F.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-2-fluorobenzenesulfonamide?
The InChIKey is YWGUGSBEWBRBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O2S3/c18-11-4-3-7-14(15(11)19)26(22,23)21-17-10(8-9-24-17)16-20-12-5-1-2-6-13(12)25-16/h1-9,21H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-2-fluorobenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-2-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-2-fluorobenzenesulfonamide is sourced from PubChem (CID 45273162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).