N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide

C21H15ClFN3O3S2 — CID 41047408

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H15ClFN3O3S2/c22-17-5-3-6-18-20(17)25-21(30-18)26(12-15-4-1-2-11-24-15)19(27)13-31(28,29)16-9-7-14(23)8-10-16/h1-11H,12-13H2
InChIKeyRXQDBQOSMHTRMI-UHFFFAOYSA-N
MW475.95 g/mol
LogP4.49
Rot. Bonds6

About N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41047408) has the molecular formula C21H15ClFN3O3S2 and a molecular weight of 475.95 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID41047408
Molecular FormulaC21H15ClFN3O3S2
Molecular Weight475.95 g/mol
Exact Mass475.02
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H15ClFN3O3S2/c22-17-5-3-6-18-20(17)25-21(30-18)26(12-15-4-1-2-11-24-15)19(27)13-31(28,29)16-9-7-14(23)8-10-16/h1-11H,12-13H2
InChIKeyRXQDBQOSMHTRMI-UHFFFAOYSA-N
XLogP4.49
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41047319
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonylacetamide
CID 41109876
N-(4-chloro-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 43987293
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41047136
2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41047291
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41047637
N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide
CID 18576688
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41322934
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986700
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323176
2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41047124
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide
CID 41055534

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide (CID 41047408) is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide is O=C(CS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is RXQDBQOSMHTRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O3S2/c22-17-5-3-6-18-20(17)25-21(30-18)26(12-15-4-1-2-11-24-15)19(27)13-31(28,29)16-9-7-14(23)8-10-16/h1-11H,12-13H2.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 475.95 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41047408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).