1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid

C13H21NO6S — CID 139491459

IUPAC1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid
SMILESCCC(C(O)CNc1cc(OC)cc(OC)c1)S(=O)(=O)O
InChIInChI=1S/C13H21NO6S/c1-4-13(21(16,17)18)12(15)8-14-9-5-10(19-2)7-11(6-9)20-3/h5-7,12-15H,4,8H2,1-3H3,(H,16,17,18)
InChIKeyVFWMWDKXYPLRNY-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.14
Rot. Bonds8

About 1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid

1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid (PubChem CID 139491459) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid.

Molecular Properties

Compound Name1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid
PubChem CID139491459
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid
SMILESCCC(C(O)CNc1cc(OC)cc(OC)c1)S(=O)(=O)O
InChIInChI=1S/C13H21NO6S/c1-4-13(21(16,17)18)12(15)8-14-9-5-10(19-2)7-11(6-9)20-3/h5-7,12-15H,4,8H2,1-3H3,(H,16,17,18)
InChIKeyVFWMWDKXYPLRNY-UHFFFAOYSA-N
XLogP1.14
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethoxyanilino)propane-1-sulfonic acid
CID 22328435
3-[(3-amino-5-methoxyanilino)methyl]pentan-1-ol
CID 80738189
3,5-dimethoxy-N-pentylaniline
CID 28575532
1-cyclopentyl-3-(3,5-dimethoxyanilino)propan-2-ol
CID 103157053
N-(2-ethoxyethyl)-3,5-dimethoxyaniline
CID 43387851
[(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid
CID 166759575
2-[(3,5-dimethoxyanilino)methyl]-2-methylbutan-1-ol
CID 81412194
3-(ethylamino)-5-methoxyphenol
CID 142928379
methyl 3-(3,5-dimethoxyanilino)propanoate
CID 12903398
3-amino-5-(2-hydroxybutylamino)benzenesulfonamide
CID 113491915
1-(3,5-dimethoxyphenyl)propan-1-ol
CID 42957590
4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione
CID 175538812

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid?
The IUPAC name of 1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid (CID 139491459) is 1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid.
What is the SMILES notation for 1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid?
The canonical SMILES for 1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid is CCC(C(O)CNc1cc(OC)cc(OC)c1)S(=O)(=O)O.
What is the InChIKey of 1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid?
The InChIKey is VFWMWDKXYPLRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S/c1-4-13(21(16,17)18)12(15)8-14-9-5-10(19-2)7-11(6-9)20-3/h5-7,12-15H,4,8H2,1-3H3,(H,16,17,18).
What are the key properties of 1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid?
1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid has a molecular weight of 319.38 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid is sourced from PubChem (CID 139491459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).