2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid

C24H23ClN2O4S — CID 143829497

IUPAC2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2Cl)c(NSc2ccc(C)cc2)c1
InChIInChI=1S/C24H23ClN2O4S/c1-3-26-24(30)17-7-11-22(20(14-17)27-32-18-8-4-15(2)5-9-18)31-21-10-6-16(12-19(21)25)13-23(28)29/h4-12,14,27H,3,13H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyUCEGOTGNKGPJPG-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.94
Rot. Bonds9

About 2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid

2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid (PubChem CID 143829497) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid
PubChem CID143829497
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2Cl)c(NSc2ccc(C)cc2)c1
InChIInChI=1S/C24H23ClN2O4S/c1-3-26-24(30)17-7-11-22(20(14-17)27-32-18-8-4-15(2)5-9-18)31-21-10-6-16(12-19(21)25)13-23(28)29/h4-12,14,27H,3,13H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyUCEGOTGNKGPJPG-UHFFFAOYSA-N
XLogP5.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chloro-4-methylphenoxy)-N-ethylbenzamide
CID 12941937
2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid
CID 70984943
3-amino-N-ethyl-4-[(4-methylphenyl)methoxy]benzamide
CID 82070214
2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
CID 57403988
2-[2-(2-chloro-4-ethylphenoxy)phenyl]acetic acid
CID 15581880
2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879286
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
4-chloro-N-ethyl-3-methylbenzamide
CID 18712033
2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid
CID 59644700
4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390916
2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 59644765
N-[5-(ethylcarbamoyl)-2-methylphenyl]-2-methoxy-4-methylbenzamide
CID 136533897

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid (CID 143829497) is 2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid is CCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2Cl)c(NSc2ccc(C)cc2)c1.
What is the InChIKey of 2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid?
The InChIKey is UCEGOTGNKGPJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-3-26-24(30)17-7-11-22(20(14-17)27-32-18-8-4-15(2)5-9-18)31-21-10-6-16(12-19(21)25)13-23(28)29/h4-12,14,27H,3,13H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid?
2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid has a molecular weight of 470.98 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 143829497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).