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

C25H23ClN2O4S — CID 18906025

IUPAC4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C25H23ClN2O4S/c1-2-22(24(30)28-21-14-17(25(31)32)11-12-20(21)26)33-19-10-6-9-18(15-19)27-23(29)13-16-7-4-3-5-8-16/h3-12,14-15,22H,2,13H2,1H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyGUBIYNUFTMYVGC-UHFFFAOYSA-N
MW482.99 g/mol
LogP5.73
Rot. Bonds9

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

4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid (PubChem CID 18906025) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
PubChem CID18906025
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC Name4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C25H23ClN2O4S/c1-2-22(24(30)28-21-14-17(25(31)32)11-12-20(21)26)33-19-10-6-9-18(15-19)27-23(29)13-16-7-4-3-5-8-16/h3-12,14-15,22H,2,13H2,1H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyGUBIYNUFTMYVGC-UHFFFAOYSA-N
XLogP5.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18905971
4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18902641
N-naphthalen-1-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906005
N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906002
N-(2-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906014
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
3-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19305506
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18902515
N-naphthalen-2-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906004
4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18903001
3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19305794

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid (CID 18906025) is 4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid is CCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid?
The InChIKey is GUBIYNUFTMYVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-2-22(24(30)28-21-14-17(25(31)32)11-12-20(21)26)33-19-10-6-9-18(15-19)27-23(29)13-16-7-4-3-5-8-16/h3-12,14-15,22H,2,13H2,1H3,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid?
4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid has a molecular weight of 482.99 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid is sourced from PubChem (CID 18906025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).