2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid

C25H23ClN2O4S — CID 18907176

IUPAC2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C25H23ClN2O4S/c1-3-22(24(30)28-18-11-12-21(26)20(14-18)25(31)32)33-19-6-4-5-17(13-19)27-23(29)16-9-7-15(2)8-10-16/h4-14,22H,3H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyDRCSTLLNGVFIND-UHFFFAOYSA-N
MW482.99 g/mol
LogP6.11
Rot. Bonds8

About 2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid

2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid (PubChem CID 18907176) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
PubChem CID18907176
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC Name2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C25H23ClN2O4S/c1-3-22(24(30)28-18-11-12-21(26)20(14-18)25(31)32)33-19-6-4-5-17(13-19)27-23(29)16-9-7-15(2)8-10-16/h4-14,22H,3H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyDRCSTLLNGVFIND-UHFFFAOYSA-N
XLogP6.11
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907189
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
N-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907137
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168
2-chloro-5-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18905160
4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896566
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904253
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907161
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 19299003
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid (CID 18907176) is 2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid is CCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid?
The InChIKey is DRCSTLLNGVFIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-3-22(24(30)28-18-11-12-21(26)20(14-18)25(31)32)33-19-6-4-5-17(13-19)27-23(29)16-9-7-15(2)8-10-16/h4-14,22H,3H2,1-2H3,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid?
2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid has a molecular weight of 482.99 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid is sourced from PubChem (CID 18907176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).