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

C23H18ClFN2O4S — CID 23096992

IUPAC4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C23H18ClFN2O4S/c1-13(21(28)27-20-12-15(23(30)31)4-11-19(20)24)32-18-9-7-17(8-10-18)26-22(29)14-2-5-16(25)6-3-14/h2-13H,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyRATCVWJRUAMQEQ-UHFFFAOYSA-N
MW472.93 g/mol
LogP5.55
Rot. Bonds7

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

4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 23096992) has the molecular formula C23H18ClFN2O4S and a molecular weight of 472.93 g/mol. Its IUPAC name is 4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID23096992
Molecular FormulaC23H18ClFN2O4S
Molecular Weight472.93 g/mol
Exact Mass472.07
IUPAC Name4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C23H18ClFN2O4S/c1-13(21(28)27-20-12-15(23(30)31)4-11-19(20)24)32-18-9-7-17(8-10-18)26-22(29)14-2-5-16(25)6-3-14/h2-13H,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyRATCVWJRUAMQEQ-UHFFFAOYSA-N
XLogP5.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid with MolForge

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Related Compounds

N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22778942
4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785836
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904113
4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 23095483
3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 22187509
N-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22780471
3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 23096456
3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 23097832
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 23095314
4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22780080
N-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 22775346

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 23096992) is 4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid is CC(Sc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is RATCVWJRUAMQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O4S/c1-13(21(28)27-20-12-15(23(30)31)4-11-19(20)24)32-18-9-7-17(8-10-18)26-22(29)14-2-5-16(25)6-3-14/h2-13H,1H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 472.93 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 23096992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).