N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide

C13H29NO3S — CID 64585547

IUPACN-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide
SMILESCCCCCCCN(CCCO)S(=O)(=O)CCC
InChIInChI=1S/C13H29NO3S/c1-3-5-6-7-8-10-14(11-9-12-15)18(16,17)13-4-2/h15H,3-13H2,1-2H3
InChIKeyCINSBQSLHPNRLI-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.38
Rot. Bonds12

About N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide

N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide (PubChem CID 64585547) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide
PubChem CID64585547
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC NameN-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide
SMILESCCCCCCCN(CCCO)S(=O)(=O)CCC
InChIInChI=1S/C13H29NO3S/c1-3-5-6-7-8-10-14(11-9-12-15)18(16,17)13-4-2/h15H,3-13H2,1-2H3
InChIKeyCINSBQSLHPNRLI-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide 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 N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide?
The IUPAC name of N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide (CID 64585547) is N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide.
What is the SMILES notation for N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide?
The canonical SMILES for N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide is CCCCCCCN(CCCO)S(=O)(=O)CCC.
What is the InChIKey of N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide?
The InChIKey is CINSBQSLHPNRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-3-5-6-7-8-10-14(11-9-12-15)18(16,17)13-4-2/h15H,3-13H2,1-2H3.
What are the key properties of N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide?
N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide has a molecular weight of 279.45 g/mol, XLogP of 2.38, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide is sourced from PubChem (CID 64585547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).