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

C26H25ClN2O5S — CID 58009433

IUPAC(E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(/C=C/C(=O)O)cc2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C26H25ClN2O5S/c1-18-6-13-22(14-7-18)35(33,34)29(24-5-3-4-23(27)19(24)2)17-25(30)28-16-21-10-8-20(9-11-21)12-15-26(31)32/h3-15H,16-17H2,1-2H3,(H,28,30)(H,31,32)/b15-12+
InChIKeyNGYDXRBPVCSTDI-NTCAYCPXSA-N
MW513.02 g/mol
LogP4.57
Rot. Bonds9

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

(E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 58009433) has the molecular formula C26H25ClN2O5S and a molecular weight of 513.02 g/mol. Its IUPAC name is (E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid
PubChem CID58009433
Molecular FormulaC26H25ClN2O5S
Molecular Weight513.02 g/mol
Exact Mass512.12
IUPAC Name(E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(/C=C/C(=O)O)cc2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C26H25ClN2O5S/c1-18-6-13-22(14-7-18)35(33,34)29(24-5-3-4-23(27)19(24)2)17-25(30)28-16-21-10-8-20(9-11-21)12-15-26(31)32/h3-15H,16-17H2,1-2H3,(H,28,30)(H,31,32)/b15-12+
InChIKeyNGYDXRBPVCSTDI-NTCAYCPXSA-N
XLogP4.57
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-nitrosophenyl)methyl]acetamide
CID 89196822
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1338814
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28634112
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-pyridin-2-ylphenyl)methyl]acetamide
CID 58009444
3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid
CID 24883247
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 92676647
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-propylacetamide
CID 53279464
5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 58009553
2-(3-chloro-2-methyl-N-(3-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 58009542
N-benzyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126031695

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid (CID 58009433) is (E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(/C=C/C(=O)O)cc2)c2cccc(Cl)c2C)cc1.
What is the InChIKey of (E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is NGYDXRBPVCSTDI-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H25ClN2O5S/c1-18-6-13-22(14-7-18)35(33,34)29(24-5-3-4-23(27)19(24)2)17-25(30)28-16-21-10-8-20(9-11-21)12-15-26(31)32/h3-15H,16-17H2,1-2H3,(H,28,30)(H,31,32)/b15-12+.
What are the key properties of (E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 513.02 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 58009433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).