2-anilino-3-octylsulfonylpropan-1-ol

C17H29NO3S — CID 13430478

IUPAC2-anilino-3-octylsulfonylpropan-1-ol
SMILESCCCCCCCCS(=O)(=O)CC(CO)Nc1ccccc1
InChIInChI=1S/C17H29NO3S/c1-2-3-4-5-6-10-13-22(20,21)15-17(14-19)18-16-11-8-7-9-12-16/h7-9,11-12,17-19H,2-6,10,13-15H2,1H3
InChIKeyLEYGTFXUHUGKEX-UHFFFAOYSA-N
MW327.49 g/mol
LogP3.23
Rot. Bonds12

About 2-anilino-3-octylsulfonylpropan-1-ol

2-anilino-3-octylsulfonylpropan-1-ol (PubChem CID 13430478) has the molecular formula C17H29NO3S and a molecular weight of 327.49 g/mol. Its IUPAC name is 2-anilino-3-octylsulfonylpropan-1-ol.

Molecular Properties

Compound Name2-anilino-3-octylsulfonylpropan-1-ol
PubChem CID13430478
Molecular FormulaC17H29NO3S
Molecular Weight327.49 g/mol
Exact Mass327.19
IUPAC Name2-anilino-3-octylsulfonylpropan-1-ol
SMILESCCCCCCCCS(=O)(=O)CC(CO)Nc1ccccc1
InChIInChI=1S/C17H29NO3S/c1-2-3-4-5-6-10-13-22(20,21)15-17(14-19)18-16-11-8-7-9-12-16/h7-9,11-12,17-19H,2-6,10,13-15H2,1H3
InChIKeyLEYGTFXUHUGKEX-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.23
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

(2S)-2-anilinooctan-1-ol
CID 135056963
N-(3-pentylsulfonylpropyl)aniline
CID 107757198
N-tridecan-6-ylaniline
CID 151143089
decane-1-sulfonic acid;1,2-diphenylhydrazine
CID 161360393
2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine
CID 3963224
(2-butylsulfonyl-1-phenylethyl)benzene
CID 58218103
N-undecan-3-ylaniline
CID 171755615
1-anilinohexadecan-1-ol
CID 173133122
2-anilino-3-chloropropan-1-ol
CID 42631222
[2-(octylsulfonylmethyl)phenyl]methanol
CID 167543191
octylsulfonylmethanol
CID 71381698
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-octylsulfonylpropan-1-ol?
The IUPAC name of 2-anilino-3-octylsulfonylpropan-1-ol (CID 13430478) is 2-anilino-3-octylsulfonylpropan-1-ol.
What is the SMILES notation for 2-anilino-3-octylsulfonylpropan-1-ol?
The canonical SMILES for 2-anilino-3-octylsulfonylpropan-1-ol is CCCCCCCCS(=O)(=O)CC(CO)Nc1ccccc1.
What is the InChIKey of 2-anilino-3-octylsulfonylpropan-1-ol?
The InChIKey is LEYGTFXUHUGKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3S/c1-2-3-4-5-6-10-13-22(20,21)15-17(14-19)18-16-11-8-7-9-12-16/h7-9,11-12,17-19H,2-6,10,13-15H2,1H3.
What are the key properties of 2-anilino-3-octylsulfonylpropan-1-ol?
2-anilino-3-octylsulfonylpropan-1-ol has a molecular weight of 327.49 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-octylsulfonylpropan-1-ol is sourced from PubChem (CID 13430478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).