N-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide

C13H29NO3S — CID 54009329

IUPACN-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)N(CCC)C(C)O
InChIInChI=1S/C13H29NO3S/c1-4-6-7-8-9-10-12-18(16,17)14(11-5-2)13(3)15/h13,15H,4-12H2,1-3H3
InChIKeyKREFUNMFZCAYOU-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.73
Rot. Bonds11

About N-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide

N-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide (PubChem CID 54009329) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide
PubChem CID54009329
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC NameN-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)N(CCC)C(C)O
InChIInChI=1S/C13H29NO3S/c1-4-6-7-8-9-10-12-18(16,17)14(11-5-2)13(3)15/h13,15H,4-12H2,1-3H3
InChIKeyKREFUNMFZCAYOU-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide?
The IUPAC name of N-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide (CID 54009329) is N-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide.
What is the SMILES notation for N-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide?
The canonical SMILES for N-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide is CCCCCCCCS(=O)(=O)N(CCC)C(C)O.
What is the InChIKey of N-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide?
The InChIKey is KREFUNMFZCAYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-4-6-7-8-9-10-12-18(16,17)14(11-5-2)13(3)15/h13,15H,4-12H2,1-3H3.
What are the key properties of N-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide?
N-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide has a molecular weight of 279.45 g/mol, XLogP of 2.73, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxyethyl)-N-propyloctane-1-sulfonamide is sourced from PubChem (CID 54009329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).