2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid

C23H20Cl2N2O6S — CID 45486029

IUPAC2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C23H20Cl2N2O6S/c1-2-26-23(30)15-7-8-20(33-17-10-14(11-22(28)29)9-16(24)13-17)19(12-15)27-34(31,32)21-6-4-3-5-18(21)25/h3-10,12-13,27H,2,11H2,1H3,(H,26,30)(H,28,29)
InChIKeyHTMJRTYGDTXUQO-UHFFFAOYSA-N
MW523.39 g/mol
LogP4.96
Rot. Bonds9

About 2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid

2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid (PubChem CID 45486029) has the molecular formula C23H20Cl2N2O6S and a molecular weight of 523.39 g/mol. Its IUPAC name is 2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
PubChem CID45486029
Molecular FormulaC23H20Cl2N2O6S
Molecular Weight523.39 g/mol
Exact Mass522.04
IUPAC Name2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C23H20Cl2N2O6S/c1-2-26-23(30)15-7-8-20(33-17-10-14(11-22(28)29)9-16(24)13-17)19(12-15)27-34(31,32)21-6-4-3-5-18(21)25/h3-10,12-13,27H,2,11H2,1H3,(H,26,30)(H,28,29)
InChIKeyHTMJRTYGDTXUQO-UHFFFAOYSA-N
XLogP4.96
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid (CID 45486029) is 2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid is CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2Cl)c1.
What is the InChIKey of 2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
The InChIKey is HTMJRTYGDTXUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O6S/c1-2-26-23(30)15-7-8-20(33-17-10-14(11-22(28)29)9-16(24)13-17)19(12-15)27-34(31,32)21-6-4-3-5-18(21)25/h3-10,12-13,27H,2,11H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid has a molecular weight of 523.39 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[2-[(2-chlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 45486029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).