4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid

C13H17Cl2NO4S — CID 81067188

IUPAC4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)NCC(C)CC(=O)O)c1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-7(4-11(17)18)6-16-21(19,20)13-9(3)10(14)5-8(2)12(13)15/h5,7,16H,4,6H2,1-3H3,(H,17,18)
InChIKeyQIYWWXZWLRMOEY-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.00
Rot. Bonds6

About 4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid

4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 81067188) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID81067188
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)NCC(C)CC(=O)O)c1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-7(4-11(17)18)6-16-21(19,20)13-9(3)10(14)5-8(2)12(13)15/h5,7,16H,4,6H2,1-3H3,(H,17,18)
InChIKeyQIYWWXZWLRMOEY-UHFFFAOYSA-N
XLogP3.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43091501
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid
CID 60661414
2,5-dichloro-N-[(1-hydroxycyclopentyl)methyl]-3,6-dimethylbenzenesulfonamide
CID 65112969
N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 43605726
4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81066027
2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide
CID 103875890
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
CID 62626066
2,5-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,6-dimethylbenzenesulfonamide
CID 103912604
3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115219701
lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride
CID 174049527
4-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylbutanoic acid
CID 81066185
N-(1-aminobutan-2-yl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 65193954

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 81067188) is 4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid is Cc1cc(Cl)c(C)c(S(=O)(=O)NCC(C)CC(=O)O)c1Cl.
What is the InChIKey of 4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is QIYWWXZWLRMOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-7(4-11(17)18)6-16-21(19,20)13-9(3)10(14)5-8(2)12(13)15/h5,7,16H,4,6H2,1-3H3,(H,17,18).
What are the key properties of 4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid?
4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 354.26 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81067188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).