2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid

C17H19NO5S — CID 802604

IUPAC2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO5S/c1-3-23-15-8-10-16(11-9-15)24(21,22)18(12-17(19)20)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H,19,20)
InChIKeyQARNENQDIHRPLH-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.67
Rot. Bonds7

About 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid

2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid (PubChem CID 802604) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid
PubChem CID802604
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO5S/c1-3-23-15-8-10-16(11-9-15)24(21,22)18(12-17(19)20)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H,19,20)
InChIKeyQARNENQDIHRPLH-UHFFFAOYSA-N
XLogP2.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-(Diethylamino)benzyl)-4-methoxy-N-(p-tolyl)benzenesulfonamide
CID 71584280
Keap1-Nrf2-IN-9
CID 139582005
N-[(3,4-dimethoxyphenyl)sulfonyl]-N-(4-methoxyphenyl)glycine
CID 1123806
N-[(4-methoxyphenyl)sulfonyl]-N-phenylglycine
CID 362726
N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121414113
methyl 3-(4-methoxy-N-phenylphenylsulfonamido)propanoate
CID 665700
N-(2-ethoxyphenyl)-N-(phenylsulfonyl)glycine
CID 807924
N-[(4-ethoxyphenyl)sulfonyl]-N-phenylglycine
CID 1120944
N-(4-ethoxyphenyl)-N-[(4-fluorophenyl)sulfonyl]glycine
CID 1266057
N-(4-methylphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 2319561
[2-(2-Ethoxyanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338807
N-(4-fluorophenyl)-N-[(2-methoxy-5-methylphenyl)sulfonyl]glycine
CID 2981035

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid (CID 802604) is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid is CCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid?
The InChIKey is QARNENQDIHRPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-3-23-15-8-10-16(11-9-15)24(21,22)18(12-17(19)20)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H,19,20).
What are the key properties of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid?
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid has a molecular weight of 349.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetic acid is sourced from PubChem (CID 802604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).