3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid

C13H17Cl2NO4S — CID 65265968

IUPAC3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17Cl2NO4S/c1-12(2,11(17)18)13(3,4)16-21(19,20)8-5-6-9(14)10(15)7-8/h5-7,16H,1-4H3,(H,17,18)
InChIKeyXIJQUVJFULPESN-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.16
Rot. Bonds5

About 3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid

3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65265968) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65265968
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17Cl2NO4S/c1-12(2,11(17)18)13(3,4)16-21(19,20)8-5-6-9(14)10(15)7-8/h5-7,16H,1-4H3,(H,17,18)
InChIKeyXIJQUVJFULPESN-UHFFFAOYSA-N
XLogP3.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65266269
2-[(3,4-dichlorophenyl)sulfonylamino]-2-methylpentanoic acid
CID 43619247
3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65266499
3,4-dichloro-N-(2-phenylpropan-2-yl)benzenesulfonamide
CID 113091765
3,4-dichloro-N-(1-chloro-2-methylpropan-2-yl)benzenesulfonamide
CID 65033108
4-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003945
2,2,3-trimethyl-3-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
CID 65266303
3-bromo-4-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106546665
N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide
CID 70967988
3,4-dichloro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169954
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
CID 43172952
tert-butyl N-[(3,4-dichlorophenyl)sulfonylamino]carbamate
CID 8500952

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid (CID 65265968) is 3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is XIJQUVJFULPESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-12(2,11(17)18)13(3,4)16-21(19,20)8-5-6-9(14)10(15)7-8/h5-7,16H,1-4H3,(H,17,18).
What are the key properties of 3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 354.26 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65265968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).