4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid

C20H15F2NO3S — CID 167476153

IUPAC4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1ccc(-c2ccc(F)cc2)cc1F
InChIInChI=1S/C20H15F2NO3S/c1-26-18-11-14(20(24)25)4-8-17(18)23-27-19-9-5-13(10-16(19)22)12-2-6-15(21)7-3-12/h2-11,23H,1H3,(H,24,25)
InChIKeyNLKHQUPCZWCABI-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.46
Rot. Bonds6

About 4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid

4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid (PubChem CID 167476153) has the molecular formula C20H15F2NO3S and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid
PubChem CID167476153
Molecular FormulaC20H15F2NO3S
Molecular Weight387.41 g/mol
Exact Mass387.07
IUPAC Name4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1ccc(-c2ccc(F)cc2)cc1F
InChIInChI=1S/C20H15F2NO3S/c1-26-18-11-14(20(24)25)4-8-17(18)23-27-19-9-5-13(10-16(19)22)12-2-6-15(21)7-3-12/h2-11,23H,1H3,(H,24,25)
InChIKeyNLKHQUPCZWCABI-UHFFFAOYSA-N
XLogP5.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476538
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476539
4-[(4-fluoro-2-methylbenzoyl)amino]-3-methoxybenzoic acid
CID 137374056
4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-N,3-dimethoxybenzamide
CID 167476472
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate
CID 167475303
2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid
CID 167475530
4-(2,5-difluorophenyl)-3-methoxybenzoic acid
CID 53225988

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid (CID 167476153) is 4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NSc1ccc(-c2ccc(F)cc2)cc1F.
What is the InChIKey of 4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid?
The InChIKey is NLKHQUPCZWCABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO3S/c1-26-18-11-14(20(24)25)4-8-17(18)23-27-19-9-5-13(10-16(19)22)12-2-6-15(21)7-3-12/h2-11,23H,1H3,(H,24,25).
What are the key properties of 4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid?
4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid has a molecular weight of 387.41 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167476153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).