2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol

C25H45NO2S — CID 134886740

IUPAC2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol
SMILESCCCCCCCCCCCCCCCC(C)(O)CS(=O)(=NC)c1ccccc1
InChIInChI=1S/C25H45NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(2,27)23-29(28,26-3)24-20-17-16-18-21-24/h16-18,20-21,27H,4-15,19,22-23H2,1-3H3
InChIKeyIDQADDVXFOLNTD-UHFFFAOYSA-N
MW423.71 g/mol
LogP7.38
Rot. Bonds17

About 2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol

2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol (PubChem CID 134886740) has the molecular formula C25H45NO2S and a molecular weight of 423.71 g/mol. Its IUPAC name is 2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol
PubChem CID134886740
Molecular FormulaC25H45NO2S
Molecular Weight423.71 g/mol
Exact Mass423.32
IUPAC Name2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol
SMILESCCCCCCCCCCCCCCCC(C)(O)CS(=O)(=NC)c1ccccc1
InChIInChI=1S/C25H45NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(2,27)23-29(28,26-3)24-20-17-16-18-21-24/h16-18,20-21,27H,4-15,19,22-23H2,1-3H3
InChIKeyIDQADDVXFOLNTD-UHFFFAOYSA-N
XLogP7.38
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.71
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol?
The IUPAC name of 2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol (CID 134886740) is 2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol.
What is the SMILES notation for 2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol?
The canonical SMILES for 2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol is CCCCCCCCCCCCCCCC(C)(O)CS(=O)(=NC)c1ccccc1.
What is the InChIKey of 2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol?
The InChIKey is IDQADDVXFOLNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(2,27)23-29(28,26-3)24-20-17-16-18-21-24/h16-18,20-21,27H,4-15,19,22-23H2,1-3H3.
What are the key properties of 2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol?
2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol has a molecular weight of 423.71 g/mol, XLogP of 7.38, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol is sourced from PubChem (CID 134886740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).