2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid

C24H22Cl2N2O6S — CID 174544606

IUPAC2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(S(=O)(=O)c2cc(C)c(Cl)cc2Cl)c1N
InChIInChI=1S/C24H22Cl2N2O6S/c1-3-28-24(31)16-7-8-19(34-15-6-4-5-14(10-15)11-21(29)30)23(22(16)27)35(32,33)20-9-13(2)17(25)12-18(20)26/h4-10,12H,3,11,27H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyHBAYJDPRXVJTDT-UHFFFAOYSA-N
MW537.42 g/mol
LogP4.89
Rot. Bonds8

About 2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid

2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid (PubChem CID 174544606) has the molecular formula C24H22Cl2N2O6S and a molecular weight of 537.42 g/mol. Its IUPAC name is 2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
PubChem CID174544606
Molecular FormulaC24H22Cl2N2O6S
Molecular Weight537.42 g/mol
Exact Mass536.06
IUPAC Name2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(S(=O)(=O)c2cc(C)c(Cl)cc2Cl)c1N
InChIInChI=1S/C24H22Cl2N2O6S/c1-3-28-24(31)16-7-8-19(34-15-6-4-5-14(10-15)11-21(29)30)23(22(16)27)35(32,33)20-9-13(2)17(25)12-18(20)26/h4-10,12H,3,11,27H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyHBAYJDPRXVJTDT-UHFFFAOYSA-N
XLogP4.89
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[[4-(ethylcarbamoyl)-2-methylphenyl]sulfonylamino]phenoxy]phenyl]acetic acid
CID 69488395
2-[3-(ethylcarbamoyloxy)phenyl]acetic acid
CID 144799433
2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
CID 45486034
2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid
CID 59644700
2-[4-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 59644765
3-(2-chloro-4-methylphenoxy)-N-ethylbenzamide
CID 12941937
2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
CID 59644637
2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid
CID 107931905
2-[3-(2-chloro-4-ethylsulfonylphenoxy)-5-hydroxyphenyl]acetic acid
CID 69139589
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
3-(2,4-dimethylphenoxy)-N-ethylbenzamide
CID 12941864
2-amino-N-ethyl-3-methoxy-4-phenylmethoxybenzamide
CID 154973812

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid (CID 174544606) is 2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid is CCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(S(=O)(=O)c2cc(C)c(Cl)cc2Cl)c1N.
What is the InChIKey of 2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
The InChIKey is HBAYJDPRXVJTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O6S/c1-3-28-24(31)16-7-8-19(34-15-6-4-5-14(10-15)11-21(29)30)23(22(16)27)35(32,33)20-9-13(2)17(25)12-18(20)26/h4-10,12H,3,11,27H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid has a molecular weight of 537.42 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 174544606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).