6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid

C24H24ClNO5S — CID 68863892

IUPAC6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2CCc2ccc(Cl)cc2)c(C(=O)O)c1OC
InChIInChI=1S/C24H24ClNO5S/c1-3-17-12-15-20(22(24(27)28)23(17)31-2)26-32(29,30)21-7-5-4-6-18(21)11-8-16-9-13-19(25)14-10-16/h4-7,9-10,12-15,26H,3,8,11H2,1-2H3,(H,27,28)
InChIKeyWRCYCTANEOTPND-UHFFFAOYSA-N
MW473.98 g/mol
LogP5.20
Rot. Bonds9

About 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid

6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid (PubChem CID 68863892) has the molecular formula C24H24ClNO5S and a molecular weight of 473.98 g/mol. Its IUPAC name is 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
PubChem CID68863892
Molecular FormulaC24H24ClNO5S
Molecular Weight473.98 g/mol
Exact Mass473.11
IUPAC Name6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2CCc2ccc(Cl)cc2)c(C(=O)O)c1OC
InChIInChI=1S/C24H24ClNO5S/c1-3-17-12-15-20(22(24(27)28)23(17)31-2)26-32(29,30)21-7-5-4-6-18(21)11-8-16-9-13-19(25)14-10-16/h4-7,9-10,12-15,26H,3,8,11H2,1-2H3,(H,27,28)
InChIKeyWRCYCTANEOTPND-UHFFFAOYSA-N
XLogP5.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
The IUPAC name of 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid (CID 68863892) is 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid.
What is the SMILES notation for 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
The canonical SMILES for 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid is CCc1ccc(NS(=O)(=O)c2ccccc2CCc2ccc(Cl)cc2)c(C(=O)O)c1OC.
What is the InChIKey of 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
The InChIKey is WRCYCTANEOTPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO5S/c1-3-17-12-15-20(22(24(27)28)23(17)31-2)26-32(29,30)21-7-5-4-6-18(21)11-8-16-9-13-19(25)14-10-16/h4-7,9-10,12-15,26H,3,8,11H2,1-2H3,(H,27,28).
What are the key properties of 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid?
6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid has a molecular weight of 473.98 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid is sourced from PubChem (CID 68863892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).