1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol

C14H23NO4S — CID 107262488

IUPAC1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol
SMILESCCCCOCC(O)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO4S/c1-3-4-9-19-11-13(16)10-15-12-5-7-14(8-6-12)20(2,17)18/h5-8,13,15-16H,3-4,9-11H2,1-2H3
InChIKeyHDOLKXZQSBYSGH-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.68
Rot. Bonds9

About 1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol

1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol (PubChem CID 107262488) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol
PubChem CID107262488
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol
SMILESCCCCOCC(O)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO4S/c1-3-4-9-19-11-13(16)10-15-12-5-7-14(8-6-12)20(2,17)18/h5-8,13,15-16H,3-4,9-11H2,1-2H3
InChIKeyHDOLKXZQSBYSGH-UHFFFAOYSA-N
XLogP1.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-hexoxy-3-(4-methoxyanilino)propan-2-ol
CID 60900152
1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol
CID 3023127
1-hexoxy-3-(4-propan-2-ylanilino)propan-2-ol
CID 60896579
1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol
CID 60898444
1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
CID 155231393
1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol
CID 107262463
1-(2-butoxyethoxy)-3-(3,5-dimethylanilino)propan-2-ol
CID 60901639
1-(3,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60898959
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494
1-(2-butoxyethoxy)-3-(3-iodoanilino)propan-2-ol
CID 60900613
4-methylsulfonyl-N-nonylaniline
CID 43129285

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol?
The IUPAC name of 1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol (CID 107262488) is 1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol is CCCCOCC(O)CNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol?
The InChIKey is HDOLKXZQSBYSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-3-4-9-19-11-13(16)10-15-12-5-7-14(8-6-12)20(2,17)18/h5-8,13,15-16H,3-4,9-11H2,1-2H3.
What are the key properties of 1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol?
1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol has a molecular weight of 301.41 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol is sourced from PubChem (CID 107262488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).