2-(4-methyl-N-methylsulfonylanilino)acetic acid

C10H13NO4S — CID 846761

IUPAC2-(4-methyl-N-methylsulfonylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C10H13NO4S/c1-8-3-5-9(6-4-8)11(7-10(12)13)16(2,14)15/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyDEIUTLQRQJTQBN-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.85
Rot. Bonds4

About 2-(4-methyl-N-methylsulfonylanilino)acetic acid

2-(4-methyl-N-methylsulfonylanilino)acetic acid (PubChem CID 846761) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-(4-methyl-N-methylsulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-N-methylsulfonylanilino)acetic acid
PubChem CID846761
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-(4-methyl-N-methylsulfonylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C10H13NO4S/c1-8-3-5-9(6-4-8)11(7-10(12)13)16(2,14)15/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyDEIUTLQRQJTQBN-UHFFFAOYSA-N
XLogP0.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-methylsulfonylanilino)acetic acid?
The IUPAC name of 2-(4-methyl-N-methylsulfonylanilino)acetic acid (CID 846761) is 2-(4-methyl-N-methylsulfonylanilino)acetic acid.
What is the SMILES notation for 2-(4-methyl-N-methylsulfonylanilino)acetic acid?
The canonical SMILES for 2-(4-methyl-N-methylsulfonylanilino)acetic acid is Cc1ccc(N(CC(=O)O)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methyl-N-methylsulfonylanilino)acetic acid?
The InChIKey is DEIUTLQRQJTQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-8-3-5-9(6-4-8)11(7-10(12)13)16(2,14)15/h3-6H,7H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-methyl-N-methylsulfonylanilino)acetic acid?
2-(4-methyl-N-methylsulfonylanilino)acetic acid has a molecular weight of 243.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-methylsulfonylanilino)acetic acid is sourced from PubChem (CID 846761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).