3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid

C14H20ClNO4S — CID 65265927

IUPAC3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
SMILESCc1ccc(Cl)cc1S(=O)(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C14H20ClNO4S/c1-9-6-7-10(15)8-11(9)21(19,20)16-14(4,5)13(2,3)12(17)18/h6-8,16H,1-5H3,(H,17,18)
InChIKeyYJSFZNZVKJCLMJ-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.82
Rot. Bonds5

About 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid

3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65265927) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65265927
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
SMILESCc1ccc(Cl)cc1S(=O)(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C14H20ClNO4S/c1-9-6-7-10(15)8-11(9)21(19,20)16-14(4,5)13(2,3)12(17)18/h6-8,16H,1-5H3,(H,17,18)
InChIKeyYJSFZNZVKJCLMJ-UHFFFAOYSA-N
XLogP2.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 64700558
3-[(5-chloro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173227
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65266269
2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid
CID 115429946
3-[(5-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43245307
3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65266499
2-[(5-chloro-2-methylphenyl)sulfonylamino]-2-cyclopropylacetic acid
CID 62695961
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
cis-(1R,3S)-3-[(5-chloro-2-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321490
5-chloro-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62659311
ethyl 2-[(5-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921322
[(5-chloro-2-methylphenyl)sulfonylamino]thiourea
CID 65214426

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid (CID 65265927) is 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid is Cc1ccc(Cl)cc1S(=O)(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is YJSFZNZVKJCLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-9-6-7-10(15)8-11(9)21(19,20)16-14(4,5)13(2,3)12(17)18/h6-8,16H,1-5H3,(H,17,18).
What are the key properties of 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 333.84 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65265927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).