1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol

C14H23NO6S — CID 171534627

IUPAC1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol
SMILESCCCCS(=O)(=O)c1cc(OC)c(CC(N)(O)O)cc1OC
InChIInChI=1S/C14H23NO6S/c1-4-5-6-22(18,19)13-8-11(20-2)10(7-12(13)21-3)9-14(15,16)17/h7-8,16-17H,4-6,9,15H2,1-3H3
InChIKeyYDIWUDKXZZNWPT-UHFFFAOYSA-N
MW333.41 g/mol
LogP0.42
Rot. Bonds8

About 1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol

1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol (PubChem CID 171534627) has the molecular formula C14H23NO6S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol.

Molecular Properties

Compound Name1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol
PubChem CID171534627
Molecular FormulaC14H23NO6S
Molecular Weight333.41 g/mol
Exact Mass333.12
IUPAC Name1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol
SMILESCCCCS(=O)(=O)c1cc(OC)c(CC(N)(O)O)cc1OC
InChIInChI=1S/C14H23NO6S/c1-4-5-6-22(18,19)13-8-11(20-2)10(7-12(13)21-3)9-14(15,16)17/h7-8,16-17H,4-6,9,15H2,1-3H3
InChIKeyYDIWUDKXZZNWPT-UHFFFAOYSA-N
XLogP0.42
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol
CID 171534569
1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 171534528
1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 167477101
4-hexylsulfonyl-3-methoxyaniline
CID 81206633
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245
(2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine
CID 101190835
1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol
CID 171534496
2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534666
3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline
CID 103416112
1-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropan-2-amine
CID 117347568
3-methoxy-4-(4-methylpentylsulfonyl)aniline
CID 83163001
4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine
CID 117463945

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol?
The IUPAC name of 1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol (CID 171534627) is 1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol.
What is the SMILES notation for 1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol?
The canonical SMILES for 1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol is CCCCS(=O)(=O)c1cc(OC)c(CC(N)(O)O)cc1OC.
What is the InChIKey of 1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol?
The InChIKey is YDIWUDKXZZNWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6S/c1-4-5-6-22(18,19)13-8-11(20-2)10(7-12(13)21-3)9-14(15,16)17/h7-8,16-17H,4-6,9,15H2,1-3H3.
What are the key properties of 1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol?
1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol has a molecular weight of 333.41 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol is sourced from PubChem (CID 171534627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).