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

C11H13Cl2NO4S — CID 43091501

IUPAC3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)NCCC(=O)O)c1Cl
InChIInChI=1S/C11H13Cl2NO4S/c1-6-5-8(12)7(2)11(10(6)13)19(17,18)14-4-3-9(15)16/h5,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyQHELQJOISGRIQD-UHFFFAOYSA-N
MW326.20 g/mol
LogP2.36
Rot. Bonds5

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

3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 43091501) has the molecular formula C11H13Cl2NO4S and a molecular weight of 326.20 g/mol. Its IUPAC name is 3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
PubChem CID43091501
Molecular FormulaC11H13Cl2NO4S
Molecular Weight326.20 g/mol
Exact Mass324.99
IUPAC Name3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)NCCC(=O)O)c1Cl
InChIInChI=1S/C11H13Cl2NO4S/c1-6-5-8(12)7(2)11(10(6)13)19(17,18)14-4-3-9(15)16/h5,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyQHELQJOISGRIQD-UHFFFAOYSA-N
XLogP2.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81067188
N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 43605726
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid
CID 60661414
2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide
CID 103875890
3-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid
CID 697936
2,5-dichloro-N-[(1-hydroxycyclopentyl)methyl]-3,6-dimethylbenzenesulfonamide
CID 65112969
3-[(5-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43245307
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 2437240
3-[(4-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43361136
3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoic acid
CID 103099583
lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride
CID 174049527
lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate
CID 162685742

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid (CID 43091501) is 3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(Cl)c(C)c(S(=O)(=O)NCCC(=O)O)c1Cl.
What is the InChIKey of 3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is QHELQJOISGRIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO4S/c1-6-5-8(12)7(2)11(10(6)13)19(17,18)14-4-3-9(15)16/h5,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid?
3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 326.20 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 43091501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).