3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid

C24H21FN2O4S — CID 18903876

IUPAC3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(C)Sc1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C24H21FN2O4S/c1-14-10-11-16(24(30)31)12-21(14)27-22(28)15(2)32-18-7-5-6-17(13-18)26-23(29)19-8-3-4-9-20(19)25/h3-13,15H,1-2H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyVNAHKUOPSCTEGP-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.20
Rot. Bonds7

About 3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid

3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid (PubChem CID 18903876) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
PubChem CID18903876
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Name3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(C)Sc1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C24H21FN2O4S/c1-14-10-11-16(24(30)31)12-21(14)27-22(28)15(2)32-18-7-5-6-17(13-18)26-23(29)19-8-3-4-9-20(19)25/h3-13,15H,1-2H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyVNAHKUOPSCTEGP-UHFFFAOYSA-N
XLogP5.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18907044
3-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18904740
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18902724
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906422
N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904038
4-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896407
3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 18904380
N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908142
2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895607
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906417
N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903534
3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 19306525

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid (CID 18903876) is 3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C(C)Sc1cccc(NC(=O)c2ccccc2F)c1.
What is the InChIKey of 3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
The InChIKey is VNAHKUOPSCTEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-14-10-11-16(24(30)31)12-21(14)27-22(28)15(2)32-18-7-5-6-17(13-18)26-23(29)19-8-3-4-9-20(19)25/h3-13,15H,1-2H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid has a molecular weight of 452.51 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 18903876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).