3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid

C24H25NO5S — CID 68862480

IUPAC3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2CCc2ccccc2)c(C(=O)O)c1OC
InChIInChI=1S/C24H25NO5S/c1-3-18-15-16-20(22(24(26)27)23(18)30-2)25-31(28,29)21-12-8-7-11-19(21)14-13-17-9-5-4-6-10-17/h4-12,15-16,25H,3,13-14H2,1-2H3,(H,26,27)
InChIKeyXAJHDEYHOIUZMO-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.54
Rot. Bonds9

About 3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid

3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 68862480) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is 3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid
PubChem CID68862480
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2CCc2ccccc2)c(C(=O)O)c1OC
InChIInChI=1S/C24H25NO5S/c1-3-18-15-16-20(22(24(26)27)23(18)30-2)25-31(28,29)21-12-8-7-11-19(21)14-13-17-9-5-4-6-10-17/h4-12,15-16,25H,3,13-14H2,1-2H3,(H,26,27)
InChIKeyXAJHDEYHOIUZMO-UHFFFAOYSA-N
XLogP4.54
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 68864816
3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid
CID 68864186
6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 23647784
1-N,2-N-bis(2-ethylphenyl)benzene-1,2-disulfonamide
CID 25048038
3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid
CID 87605136
3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid
CID 123423099
2-methoxy-6-(5-phenylpentyl)benzoic acid
CID 46735473
methyl 2-[(2-butylphenyl)sulfamoyl]benzoate
CID 54336773
2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68691994
2-(2-phenylethyl)naphthalene-1-carboxylic acid
CID 18956874
methyl 2-(2-phenylethyl)benzoate
CID 59701000
4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688852

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid (CID 68862480) is 3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid is CCc1ccc(NS(=O)(=O)c2ccccc2CCc2ccccc2)c(C(=O)O)c1OC.
What is the InChIKey of 3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is XAJHDEYHOIUZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-3-18-15-16-20(22(24(26)27)23(18)30-2)25-31(28,29)21-12-8-7-11-19(21)14-13-17-9-5-4-6-10-17/h4-12,15-16,25H,3,13-14H2,1-2H3,(H,26,27).
What are the key properties of 3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid?
3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 439.53 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 68862480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).