2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid

C17H19NO6S — CID 1098069

IUPAC2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid
SMILESCOc1ccc(OC)c(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H19NO6S/c1-12-4-7-14(8-5-12)25(21,22)18(11-17(19)20)15-10-13(23-2)6-9-16(15)24-3/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyCYZNBCCPHXHWHU-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.29
Rot. Bonds7

About 2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid

2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid (PubChem CID 1098069) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid
PubChem CID1098069
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid
SMILESCOc1ccc(OC)c(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H19NO6S/c1-12-4-7-14(8-5-12)25(21,22)18(11-17(19)20)15-10-13(23-2)6-9-16(15)24-3/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyCYZNBCCPHXHWHU-UHFFFAOYSA-N
XLogP2.29
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid (CID 1098069) is 2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid is COc1ccc(OC)c(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid?
The InChIKey is CYZNBCCPHXHWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-12-4-7-14(8-5-12)25(21,22)18(11-17(19)20)15-10-13(23-2)6-9-16(15)24-3/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of 2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid?
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid has a molecular weight of 365.41 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 1098069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).