2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid

C14H21NO5S — CID 81086194

IUPAC2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NS(=O)(=O)c1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-10-7-11(2)9-12(8-10)21(18,19)15-13(14(16)17)5-4-6-20-3/h7-9,13,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyHBIVQMABLKBDFX-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.46
Rot. Bonds8

About 2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid

2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid (PubChem CID 81086194) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid
PubChem CID81086194
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NS(=O)(=O)c1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-10-7-11(2)9-12(8-10)21(18,19)15-13(14(16)17)5-4-6-20-3/h7-9,13,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyHBIVQMABLKBDFX-UHFFFAOYSA-N
XLogP1.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244974
2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076564
2-[(4-chloro-2-fluorophenyl)sulfonylamino]-5-methoxypentanoic acid
CID 81086354
2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-methoxypentanoic acid
CID 81077958
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 132936160
4-methoxy-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid
CID 55075853
2-[(3-fluoro-2-pyridinyl)sulfonylamino]-5-methoxypentanoic acid
CID 103298878
(2R)-2-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 93252465
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid (CID 81086194) is 2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid is COCCCC(NS(=O)(=O)c1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid?
The InChIKey is HBIVQMABLKBDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10-7-11(2)9-12(8-10)21(18,19)15-13(14(16)17)5-4-6-20-3/h7-9,13,15H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid?
2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid is sourced from PubChem (CID 81086194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).