2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid

C26H27ClN2O5S — CID 68899097

IUPAC2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C26H27ClN2O5S/c1-18(2)25(26(31)32)29(22-12-6-10-20(27)16-22)35(33,34)23-13-7-11-21(17-23)28-24(30)15-14-19-8-4-3-5-9-19/h3-13,16-18,25H,14-15H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyVYGLOQHATKYYPM-UHFFFAOYSA-N
MW515.03 g/mol
LogP5.22
Rot. Bonds10

About 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid

2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid (PubChem CID 68899097) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid
PubChem CID68899097
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Name2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C26H27ClN2O5S/c1-18(2)25(26(31)32)29(22-12-6-10-20(27)16-22)35(33,34)23-13-7-11-21(17-23)28-24(30)15-14-19-8-4-3-5-9-19/h3-13,16-18,25H,14-15H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyVYGLOQHATKYYPM-UHFFFAOYSA-N
XLogP5.22
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid
CID 68895388
N-(3-chlorophenyl)-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 126237934
3-(3-chlorophenyl)-N-phenylpropanamide
CID 1407295
N-(3-chlorophenyl)-3-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 126213924
benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate
CID 11444582
N-(3-chlorophenyl)-3-(4-sulfamoylphenyl)propanamide
CID 24638907
N-[3-(dimethylsulfamoyl)phenyl]-3-(3-methylphenyl)propanamide
CID 51277442
3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 112765575
[4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 68898837
N-(3-chlorophenyl)-3-(3-chlorophenyl)sulfonylpropanamide
CID 110420604
N-[3-[acetyl(methyl)amino]phenyl]-3-phenylpropanamide
CID 46761793
benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate
CID 11527673

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid (CID 68899097) is 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid is CC(C)C(C(=O)O)N(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CCc2ccccc2)c1.
What is the InChIKey of 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid?
The InChIKey is VYGLOQHATKYYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-18(2)25(26(31)32)29(22-12-6-10-20(27)16-22)35(33,34)23-13-7-11-21(17-23)28-24(30)15-14-19-8-4-3-5-9-19/h3-13,16-18,25H,14-15H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid?
2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid has a molecular weight of 515.03 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 68899097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).