2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid

C21H16FNO3S — CID 22784520

IUPAC2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(SCc2ccccc2F)cc1
InChIInChI=1S/C21H16FNO3S/c22-19-8-4-1-5-14(19)13-27-16-11-9-15(10-12-16)23-20(24)17-6-2-3-7-18(17)21(25)26/h1-12H,13H2,(H,23,24)(H,25,26)
InChIKeyXWSLFZZWBCKDNV-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.07
Rot. Bonds6

About 2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid

2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid (PubChem CID 22784520) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid
PubChem CID22784520
Molecular FormulaC21H16FNO3S
Molecular Weight381.43 g/mol
Exact Mass381.08
IUPAC Name2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(SCc2ccccc2F)cc1
InChIInChI=1S/C21H16FNO3S/c22-19-8-4-1-5-14(19)13-27-16-11-9-15(10-12-16)23-20(24)17-6-2-3-7-18(17)21(25)26/h1-12H,13H2,(H,23,24)(H,25,26)
InChIKeyXWSLFZZWBCKDNV-UHFFFAOYSA-N
XLogP5.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785321
5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
CID 113371729
2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 113371479
2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785287
3-(2-fluorophenyl)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide
CID 100714513
N-[4-[(2,3-difluorophenyl)methylsulfanyl]phenyl]acetamide
CID 26301339
2-[(2-fluorophenyl)methylcarbamoyl]benzoic acid
CID 43397101
2-methylsulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 2233430
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]benzamide
CID 3731209
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid (CID 22784520) is 2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ccc(SCc2ccccc2F)cc1.
What is the InChIKey of 2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is XWSLFZZWBCKDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3S/c22-19-8-4-1-5-14(19)13-27-16-11-9-15(10-12-16)23-20(24)17-6-2-3-7-18(17)21(25)26/h1-12H,13H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 381.43 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22784520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).