N-octadecyl-3-sulfanylpropane-1-sulfonamide

C21H45NO2S2 — CID 91691177

IUPACN-octadecyl-3-sulfanylpropane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCCCNS(=O)(=O)CCCS
InChIInChI=1S/C21H45NO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-26(23,24)21-18-20-25/h22,25H,2-21H2,1H3
InChIKeyRFGHHKTUOTXHNB-UHFFFAOYSA-N
MW407.73 g/mol
LogP6.49
Rot. Bonds21

About N-octadecyl-3-sulfanylpropane-1-sulfonamide

N-octadecyl-3-sulfanylpropane-1-sulfonamide (PubChem CID 91691177) has the molecular formula C21H45NO2S2 and a molecular weight of 407.73 g/mol. Its IUPAC name is N-octadecyl-3-sulfanylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-octadecyl-3-sulfanylpropane-1-sulfonamide
PubChem CID91691177
Molecular FormulaC21H45NO2S2
Molecular Weight407.73 g/mol
Exact Mass407.29
IUPAC NameN-octadecyl-3-sulfanylpropane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCCCNS(=O)(=O)CCCS
InChIInChI=1S/C21H45NO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-26(23,24)21-18-20-25/h22,25H,2-21H2,1H3
InChIKeyRFGHHKTUOTXHNB-UHFFFAOYSA-N
XLogP6.49
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-octadecyl-3-sulfanylpropane-1-sulfonamide?
The IUPAC name of N-octadecyl-3-sulfanylpropane-1-sulfonamide (CID 91691177) is N-octadecyl-3-sulfanylpropane-1-sulfonamide.
What is the SMILES notation for N-octadecyl-3-sulfanylpropane-1-sulfonamide?
The canonical SMILES for N-octadecyl-3-sulfanylpropane-1-sulfonamide is CCCCCCCCCCCCCCCCCCNS(=O)(=O)CCCS.
What is the InChIKey of N-octadecyl-3-sulfanylpropane-1-sulfonamide?
The InChIKey is RFGHHKTUOTXHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-26(23,24)21-18-20-25/h22,25H,2-21H2,1H3.
What are the key properties of N-octadecyl-3-sulfanylpropane-1-sulfonamide?
N-octadecyl-3-sulfanylpropane-1-sulfonamide has a molecular weight of 407.73 g/mol, XLogP of 6.49, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-3-sulfanylpropane-1-sulfonamide is sourced from PubChem (CID 91691177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).