3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid

C26H27ClN2O5S — CID 24883247

IUPAC3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CCC(=O)O)c2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C26H27ClN2O5S/c1-18-9-12-22(13-10-18)35(33,34)29(24-8-4-7-23(27)19(24)2)17-25(30)28-16-21-6-3-5-20(15-21)11-14-26(31)32/h3-10,12-13,15H,11,14,16-17H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyNKFFJIBAUHYQDA-UHFFFAOYSA-N
MW515.03 g/mol
LogP4.49
Rot. Bonds10

About 3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid

3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid (PubChem CID 24883247) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is 3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid
PubChem CID24883247
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Name3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CCC(=O)O)c2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C26H27ClN2O5S/c1-18-9-12-22(13-10-18)35(33,34)29(24-8-4-7-23(27)19(24)2)17-25(30)28-16-21-6-3-5-20(15-21)11-14-26(31)32/h3-10,12-13,15H,11,14,16-17H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyNKFFJIBAUHYQDA-UHFFFAOYSA-N
XLogP4.49
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009499
N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 71022482
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-nitrosophenyl)methyl]acetamide
CID 89196822
3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009556
(E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 58009433
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-propylacetamide
CID 53279464
N-(2-benzylbutyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894914
5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid
CID 24883246
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28634112
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1338814

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid (CID 24883247) is 3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CCC(=O)O)c2)c2cccc(Cl)c2C)cc1.
What is the InChIKey of 3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is NKFFJIBAUHYQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-18-9-12-22(13-10-18)35(33,34)29(24-8-4-7-23(27)19(24)2)17-25(30)28-16-21-6-3-5-20(15-21)11-14-26(31)32/h3-10,12-13,15H,11,14,16-17H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid?
3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 515.03 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 24883247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).