2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid

C16H16ClNO5S — CID 1076831

IUPAC2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C16H16ClNO5S/c1-11-3-6-13(7-4-11)24(21,22)18(10-16(19)20)12-5-8-15(23-2)14(17)9-12/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyWYDIKHRNIJEKGR-UHFFFAOYSA-N
MW369.83 g/mol
LogP2.94
Rot. Bonds6

About 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid

2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid (PubChem CID 1076831) has the molecular formula C16H16ClNO5S and a molecular weight of 369.83 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid
PubChem CID1076831
Molecular FormulaC16H16ClNO5S
Molecular Weight369.83 g/mol
Exact Mass369.04
IUPAC Name2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C16H16ClNO5S/c1-11-3-6-13(7-4-11)24(21,22)18(10-16(19)20)12-5-8-15(23-2)14(17)9-12/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyWYDIKHRNIJEKGR-UHFFFAOYSA-N
XLogP2.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid (CID 1076831) is 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid is COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid?
The InChIKey is WYDIKHRNIJEKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO5S/c1-11-3-6-13(7-4-11)24(21,22)18(10-16(19)20)12-5-8-15(23-2)14(17)9-12/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid?
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid has a molecular weight of 369.83 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 1076831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).