4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid

C14H21NO4S — CID 2437240

IUPAC4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCCCC(=O)O)c1C
InChIInChI=1S/C14H21NO4S/c1-9-8-10(2)12(4)14(11(9)3)20(18,19)15-7-5-6-13(16)17/h8,15H,5-7H2,1-4H3,(H,16,17)
InChIKeyVUMSWKCPJSILTE-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.06
Rot. Bonds6

About 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid

4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid (PubChem CID 2437240) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
PubChem CID2437240
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCCCC(=O)O)c1C
InChIInChI=1S/C14H21NO4S/c1-9-8-10(2)12(4)14(11(9)3)20(18,19)15-7-5-6-13(16)17/h8,15H,5-7H2,1-4H3,(H,16,17)
InChIKeyVUMSWKCPJSILTE-UHFFFAOYSA-N
XLogP2.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
CID 43091508
N-hexyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 19681252
5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid
CID 62034487
2,3,5,6-tetramethyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62659681
4-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]butanoic acid
CID 122067620
propyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 78846405
4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361160
4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid
CID 18590180
5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid
CID 119234331
7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid
CID 60640044
[2-(methylamino)-2-oxoethyl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7828802
3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43091501

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid (CID 2437240) is 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid is Cc1cc(C)c(C)c(S(=O)(=O)NCCCC(=O)O)c1C.
What is the InChIKey of 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid?
The InChIKey is VUMSWKCPJSILTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9-8-10(2)12(4)14(11(9)3)20(18,19)15-7-5-6-13(16)17/h8,15H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid?
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 2437240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).