2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid

C11H14ClNO6S2 — CID 63245476

IUPAC2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO6S2/c1-20(16,17)6-7-21(18,19)13(8-11(14)15)10-4-2-9(12)3-5-10/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyXIMFARCTWYDTQH-UHFFFAOYSA-N
MW355.82 g/mol
LogP0.61
Rot. Bonds7

About 2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid

2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid (PubChem CID 63245476) has the molecular formula C11H14ClNO6S2 and a molecular weight of 355.82 g/mol. Its IUPAC name is 2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid
PubChem CID63245476
Molecular FormulaC11H14ClNO6S2
Molecular Weight355.82 g/mol
Exact Mass355.00
IUPAC Name2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO6S2/c1-20(16,17)6-7-21(18,19)13(8-11(14)15)10-4-2-9(12)3-5-10/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyXIMFARCTWYDTQH-UHFFFAOYSA-N
XLogP0.61
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid (CID 63245476) is 2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid is CS(=O)(=O)CCS(=O)(=O)N(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid?
The InChIKey is XIMFARCTWYDTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO6S2/c1-20(16,17)6-7-21(18,19)13(8-11(14)15)10-4-2-9(12)3-5-10/h2-5H,6-8H2,1H3,(H,14,15).
What are the key properties of 2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid?
2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid has a molecular weight of 355.82 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid is sourced from PubChem (CID 63245476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).