4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid

C25H23FN2O6S — CID 56962024

IUPAC4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(SC(CCOC(=O)Nc3cccc(F)c3)C(=O)O)cc2)cc1
InChIInChI=1S/C25H23FN2O6S/c1-33-20-9-5-16(6-10-20)23(29)27-18-7-11-21(12-8-18)35-22(24(30)31)13-14-34-25(32)28-19-4-2-3-17(26)15-19/h2-12,15,22H,13-14H2,1H3,(H,27,29)(H,28,32)(H,30,31)
InChIKeyXNNDRDUHFGDTHE-UHFFFAOYSA-N
MW498.53 g/mol
LogP5.27
Rot. Bonds10

About 4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid

4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid (PubChem CID 56962024) has the molecular formula C25H23FN2O6S and a molecular weight of 498.53 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid
PubChem CID56962024
Molecular FormulaC25H23FN2O6S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC Name4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(SC(CCOC(=O)Nc3cccc(F)c3)C(=O)O)cc2)cc1
InChIInChI=1S/C25H23FN2O6S/c1-33-20-9-5-16(6-10-20)23(29)27-18-7-11-21(12-8-18)35-22(24(30)31)13-14-34-25(32)28-19-4-2-3-17(26)15-19/h2-12,15,22H,13-14H2,1H3,(H,27,29)(H,28,32)(H,30,31)
InChIKeyXNNDRDUHFGDTHE-UHFFFAOYSA-N
XLogP5.27
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid with MolForge

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Related Compounds

N-(4-methoxyphenyl)-4-propan-2-ylsulfanylbenzamide
CID 18587119
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718
N-(3-fluorophenyl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 26579550
(3-fluorophenyl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 2224729
N-(3-fluorophenyl)-4-(2-phenoxyethoxy)benzamide
CID 54788417
2-(methylamino)ethyl N-(3-fluorophenyl)carbamate
CID 79338015
4-N-(3-fluorophenyl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049444
4-amino-2-(4-methoxyphenyl)sulfanylbutanoic acid
CID 64695649
methyl 4-[(3-fluorophenyl)carbamoyl]benzoate
CID 9412634
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21167508
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903710
4-fluoro-N-[3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299599

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid?
The IUPAC name of 4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid (CID 56962024) is 4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid is COc1ccc(C(=O)Nc2ccc(SC(CCOC(=O)Nc3cccc(F)c3)C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid?
The InChIKey is XNNDRDUHFGDTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O6S/c1-33-20-9-5-16(6-10-20)23(29)27-18-7-11-21(12-8-18)35-22(24(30)31)13-14-34-25(32)28-19-4-2-3-17(26)15-19/h2-12,15,22H,13-14H2,1H3,(H,27,29)(H,28,32)(H,30,31).
What are the key properties of 4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid?
4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid has a molecular weight of 498.53 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)carbamoyloxy]-2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 56962024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).