4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide

C24H22FN3O4S2 — CID 41318949

IUPAC4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCOc1ccc2sc(N(Cc3cccnc3)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc2c1
InChIInChI=1S/C24H22FN3O4S2/c1-32-19-8-11-22-21(14-19)27-24(33-22)28(16-17-4-2-12-26-15-17)23(29)5-3-13-34(30,31)20-9-6-18(25)7-10-20/h2,4,6-12,14-15H,3,5,13,16H2,1H3
InChIKeyNOKAIBQNOGJCLN-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.63
Rot. Bonds9

About 4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide

4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 41318949) has the molecular formula C24H22FN3O4S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
PubChem CID41318949
Molecular FormulaC24H22FN3O4S2
Molecular Weight499.59 g/mol
Exact Mass499.10
IUPAC Name4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCOc1ccc2sc(N(Cc3cccnc3)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc2c1
InChIInChI=1S/C24H22FN3O4S2/c1-32-19-8-11-22-21(14-19)27-24(33-22)28(16-17-4-2-12-26-15-17)23(29)5-3-13-34(30,31)20-9-6-18(25)7-10-20/h2,4,6-12,14-15H,3,5,13,16H2,1H3
InChIKeyNOKAIBQNOGJCLN-UHFFFAOYSA-N
XLogP4.63
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (CID 41318949) is 4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide is COc1ccc2sc(N(Cc3cccnc3)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc2c1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is NOKAIBQNOGJCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S2/c1-32-19-8-11-22-21(14-19)27-24(33-22)28(16-17-4-2-12-26-15-17)23(29)5-3-13-34(30,31)20-9-6-18(25)7-10-20/h2,4,6-12,14-15H,3,5,13,16H2,1H3.
What are the key properties of 4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 499.59 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 41318949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).