2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid

C18H21NO8S — CID 1129999

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid
SMILESCOc1ccc(OC)c(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C18H21NO8S/c1-24-12-5-7-15(25-2)14(9-12)19(11-18(20)21)28(22,23)13-6-8-16(26-3)17(10-13)27-4/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyRYFUDYQAKJEQOC-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.00
Rot. Bonds9

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid (PubChem CID 1129999) has the molecular formula C18H21NO8S and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid
PubChem CID1129999
Molecular FormulaC18H21NO8S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid
SMILESCOc1ccc(OC)c(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C18H21NO8S/c1-24-12-5-7-15(25-2)14(9-12)19(11-18(20)21)28(22,23)13-6-8-16(26-3)17(10-13)27-4/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyRYFUDYQAKJEQOC-UHFFFAOYSA-N
XLogP2.00
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid (CID 1129999) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid is COc1ccc(OC)c(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid?
The InChIKey is RYFUDYQAKJEQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO8S/c1-24-12-5-7-15(25-2)14(9-12)19(11-18(20)21)28(22,23)13-6-8-16(26-3)17(10-13)27-4/h5-10H,11H2,1-4H3,(H,20,21).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid has a molecular weight of 411.43 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid is sourced from PubChem (CID 1129999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).