2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol

C13H21NO4S — CID 83926687

IUPAC2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol
SMILESCCCS(=O)(=O)c1cccc(C(O)C(N)CCO)c1
InChIInChI=1S/C13H21NO4S/c1-2-8-19(17,18)11-5-3-4-10(9-11)13(16)12(14)6-7-15/h3-5,9,12-13,15-16H,2,6-8,14H2,1H3
InChIKeyZCORYAMIFQVERB-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.61
Rot. Bonds7

About 2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol

2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol (PubChem CID 83926687) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol.

Molecular Properties

Compound Name2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol
PubChem CID83926687
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol
SMILESCCCS(=O)(=O)c1cccc(C(O)C(N)CCO)c1
InChIInChI=1S/C13H21NO4S/c1-2-8-19(17,18)11-5-3-4-10(9-11)13(16)12(14)6-7-15/h3-5,9,12-13,15-16H,2,6-8,14H2,1H3
InChIKeyZCORYAMIFQVERB-UHFFFAOYSA-N
XLogP0.61
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-(3-propylsulfonylphenyl)butane-1,4-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-butylsulfonyl-3-propan-2-ylbenzene
CID 126760572
4-(3-propylsulfonylphenyl)hexane-1,2-diol
CID 83926774
1-[(Z)-non-6-en-4-yl]-3-propylsulfonylbenzene
CID 83926755
2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol
CID 83926931
2-(3-propan-2-ylphenyl)sulfonylethanol
CID 90145821
2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol
CID 83926432
2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine
CID 83926715
1-pent-4-en-2-yl-3-propylsulfonylbenzene
CID 83926744
1-[(Z)-hex-4-en-2-yl]-3-propylsulfonylbenzene
CID 83926747
(3-propylsulfonylphenyl)methanamine
CID 83926717
N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
CID 87519043
5-amino-2-(3-propan-2-ylsulfonylphenyl)octan-4-ol
CID 83927012

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol?
The IUPAC name of 2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol (CID 83926687) is 2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol.
What is the SMILES notation for 2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol?
The canonical SMILES for 2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol is CCCS(=O)(=O)c1cccc(C(O)C(N)CCO)c1.
What is the InChIKey of 2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol?
The InChIKey is ZCORYAMIFQVERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-2-8-19(17,18)11-5-3-4-10(9-11)13(16)12(14)6-7-15/h3-5,9,12-13,15-16H,2,6-8,14H2,1H3.
What are the key properties of 2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol?
2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol has a molecular weight of 287.38 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol is sourced from PubChem (CID 83926687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).