2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid

C17H19NO7S — CID 1123806

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C17H19NO7S/c1-23-13-6-4-12(5-7-13)18(11-17(19)20)26(21,22)14-8-9-15(24-2)16(10-14)25-3/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyIQKWXXMNLLVZET-UHFFFAOYSA-N
MW381.41 g/mol
LogP1.99
Rot. Bonds8

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid (PubChem CID 1123806) has the molecular formula C17H19NO7S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid
PubChem CID1123806
Molecular FormulaC17H19NO7S
Molecular Weight381.41 g/mol
Exact Mass381.09
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C17H19NO7S/c1-23-13-6-4-12(5-7-13)18(11-17(19)20)26(21,22)14-8-9-15(24-2)16(10-14)25-3/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyIQKWXXMNLLVZET-UHFFFAOYSA-N
XLogP1.99
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 722337
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(phenylsulfonyl)glycine
CID 951593
1-[(3,4-Dimethoxyphenyl)sulfonyl]-4-(2-methoxyphenyl)piperazine
CID 1201987
N-[(4-methoxyphenyl)sulfonyl]-N-phenylglycine
CID 362726
N-[(4-ethoxyphenyl)sulfonyl]-N-(4-methylphenyl)glycine
CID 802604
methyl 2-(N-(2,5-dimethoxyphenyl)-3,4-dimethoxyphenylsulfonamido)acetate
CID 661748
methyl 3-(4-methoxy-N-phenylphenylsulfonamido)propanoate
CID 665700
N-(2-ethoxyphenyl)-N-(phenylsulfonyl)glycine
CID 807924
N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 985158
methyl N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-fluorophenyl)glycinate
CID 1071278
N-[(4-ethoxyphenyl)sulfonyl]-N-phenylglycine
CID 1120944
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(4-methoxyphenyl)acetamide
CID 1123807

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid (CID 1123806) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid is COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid?
The InChIKey is IQKWXXMNLLVZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7S/c1-23-13-6-4-12(5-7-13)18(11-17(19)20)26(21,22)14-8-9-15(24-2)16(10-14)25-3/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid has a molecular weight of 381.41 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetic acid is sourced from PubChem (CID 1123806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).