2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid

C14H20ClNO4S — CID 115429946

IUPAC2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNS(=O)(=O)c1cc(Cl)ccc1C)C(=O)O
InChIInChI=1S/C14H20ClNO4S/c1-4-14(5-2,13(17)18)9-16-21(19,20)12-8-11(15)7-6-10(12)3/h6-8,16H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyBHQMXWVJRCSYHH-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.82
Rot. Bonds7

About 2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid

2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid (PubChem CID 115429946) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid
PubChem CID115429946
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNS(=O)(=O)c1cc(Cl)ccc1C)C(=O)O
InChIInChI=1S/C14H20ClNO4S/c1-4-14(5-2,13(17)18)9-16-21(19,20)12-8-11(15)7-6-10(12)3/h6-8,16H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyBHQMXWVJRCSYHH-UHFFFAOYSA-N
XLogP2.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid (CID 115429946) is 2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNS(=O)(=O)c1cc(Cl)ccc1C)C(=O)O.
What is the InChIKey of 2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is BHQMXWVJRCSYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-4-14(5-2,13(17)18)9-16-21(19,20)12-8-11(15)7-6-10(12)3/h6-8,16H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid?
2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 333.84 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115429946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).