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

C22H18FN3O3S2 — CID 18576688

IUPACN-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C22H18FN3O3S2/c23-16-8-10-18(11-9-16)31(28,29)14-12-21(27)26(15-17-5-3-4-13-24-17)22-25-19-6-1-2-7-20(19)30-22/h1-11,13H,12,14-15H2
InChIKeyCOFXKORSCLEXRY-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.23
Rot. Bonds7

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

N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 18576688) has the molecular formula C22H18FN3O3S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide
PubChem CID18576688
Molecular FormulaC22H18FN3O3S2
Molecular Weight455.54 g/mol
Exact Mass455.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C22H18FN3O3S2/c23-16-8-10-18(11-9-16)31(28,29)14-12-21(27)26(15-17-5-3-4-13-24-17)22-25-19-6-1-2-7-20(19)30-22/h1-11,13H,12,14-15H2
InChIKeyCOFXKORSCLEXRY-UHFFFAOYSA-N
XLogP4.23
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.23
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-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 16831333
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41047136
3-(4-chlorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41055676
2-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41047291
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41047408
4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 41087174
3-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41324405
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41322934
4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 41087615
N-(1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-2-ylmethyl)propanamide
CID 18576666
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087544

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide (CID 18576688) is N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide is O=C(CCS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccn1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is COFXKORSCLEXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S2/c23-16-8-10-18(11-9-16)31(28,29)14-12-21(27)26(15-17-5-3-4-13-24-17)22-25-19-6-1-2-7-20(19)30-22/h1-11,13H,12,14-15H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide?
N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 455.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 18576688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).