5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid

C14H21NO5S — CID 62034487

IUPAC5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)NCCCCC(=O)O)c(C)c1
InChIInChI=1S/C14H21NO5S/c1-10-8-12(20-3)9-11(2)14(10)21(18,19)15-7-5-4-6-13(16)17/h8-9,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyHTGJIHUOVNSTLN-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.85
Rot. Bonds8

About 5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid

5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid (PubChem CID 62034487) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid
PubChem CID62034487
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)NCCCCC(=O)O)c(C)c1
InChIInChI=1S/C14H21NO5S/c1-10-8-12(20-3)9-11(2)14(10)21(18,19)15-7-5-4-6-13(16)17/h8-9,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyHTGJIHUOVNSTLN-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
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

N-(5-hydroxy-4-methylpentyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 103858918
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 2437240
6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210
7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid
CID 60640044
4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
CID 43091508
5-[(4-methoxy-2-methylbenzoyl)amino]pentanoic acid
CID 119234134
2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43169502
(2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid
CID 104935314
N-(2-hydroxy-2-methylbutyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 65112859
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 94143746
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane
CID 158531995
4-methoxy-2,6-dimethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 94797694

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of 5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid (CID 62034487) is 5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for 5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for 5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid is COc1cc(C)c(S(=O)(=O)NCCCCC(=O)O)c(C)c1.
What is the InChIKey of 5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is HTGJIHUOVNSTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10-8-12(20-3)9-11(2)14(10)21(18,19)15-7-5-4-6-13(16)17/h8-9,15H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid?
5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 62034487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).