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

C17H10ClFN2O2S3 — CID 45273143

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Cl)cc1F
InChIInChI=1S/C17H10ClFN2O2S3/c18-10-5-6-15(12(19)9-10)26(22,23)21-17-11(7-8-24-17)16-20-13-3-1-2-4-14(13)25-16/h1-9,21H
InChIKeyKUQTXELKVHRKHG-UHFFFAOYSA-N
MW424.93 g/mol
LogP5.62
Rot. Bonds4

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

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide (PubChem CID 45273143) 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]-4-chloro-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide
PubChem CID45273143
Molecular FormulaC17H10ClFN2O2S3
Molecular Weight424.93 g/mol
Exact Mass423.96
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Cl)cc1F
InChIInChI=1S/C17H10ClFN2O2S3/c18-10-5-6-15(12(19)9-10)26(22,23)21-17-11(7-8-24-17)16-20-13-3-1-2-4-14(13)25-16/h1-9,21H
InChIKeyKUQTXELKVHRKHG-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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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide
CID 45271420
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 45267187
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 45272245
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide
CID 45269690
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,6-difluorobenzamide
CID 44949763
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(5-chlorothiophen-2-yl)acetamide
CID 41341043
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 44949720
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 16952292
N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide
CID 39622457
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
CID 1255601
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-thiophen-2-ylacetamide
CID 41340366
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide
CID 45269720

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide (CID 45273143) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide is O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Cl)cc1F.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide?
The InChIKey is KUQTXELKVHRKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O2S3/c18-10-5-6-15(12(19)9-10)26(22,23)21-17-11(7-8-24-17)16-20-13-3-1-2-4-14(13)25-16/h1-9,21H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-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]-4-chloro-2-fluorobenzenesulfonamide is sourced from PubChem (CID 45273143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).