N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide

C22H18FN3O4S2 — CID 41322934

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)CC(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C22H18FN3O4S2/c1-30-17-6-8-18(9-7-17)32(28,29)14-21(27)26(13-16-4-2-3-11-24-16)22-25-19-10-5-15(23)12-20(19)31-22/h2-12H,13-14H2,1H3
InChIKeyQZEVWWDTASBEEJ-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.85
Rot. Bonds7

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41322934) has the molecular formula C22H18FN3O4S2 and a molecular weight of 471.54 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID41322934
Molecular FormulaC22H18FN3O4S2
Molecular Weight471.54 g/mol
Exact Mass471.07
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)CC(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C22H18FN3O4S2/c1-30-17-6-8-18(9-7-17)32(28,29)14-21(27)26(13-16-4-2-3-11-24-16)22-25-19-10-5-15(23)12-20(19)31-22/h2-12H,13-14H2,1H3
InChIKeyQZEVWWDTASBEEJ-UHFFFAOYSA-N
XLogP3.85
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-benzyl-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 18581958
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41322981
2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41047124
2-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41047135
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087467
2-(4-ethylsulfonylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41127006
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323194
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986691
N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide
CID 18576688
2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16830219

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide (CID 41322934) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide is COc1ccc(S(=O)(=O)CC(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is QZEVWWDTASBEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S2/c1-30-17-6-8-18(9-7-17)32(28,29)14-21(27)26(13-16-4-2-3-11-24-16)22-25-19-10-5-15(23)12-20(19)31-22/h2-12H,13-14H2,1H3.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 471.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41322934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).