N-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide

C13H30N2O2S — CID 54903340

IUPACN-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide
SMILESCCCC(CCC)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C13H30N2O2S/c1-5-9-13(10-6-2)14-11-8-12-15(7-3)18(4,16)17/h13-14H,5-12H2,1-4H3
InChIKeyHJJLDFVYWIXURU-UHFFFAOYSA-N
MW278.46 g/mol
LogP2.22
Rot. Bonds11

About N-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide

N-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide (PubChem CID 54903340) has the molecular formula C13H30N2O2S and a molecular weight of 278.46 g/mol. Its IUPAC name is N-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide
PubChem CID54903340
Molecular FormulaC13H30N2O2S
Molecular Weight278.46 g/mol
Exact Mass278.20
IUPAC NameN-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide
SMILESCCCC(CCC)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C13H30N2O2S/c1-5-9-13(10-6-2)14-11-8-12-15(7-3)18(4,16)17/h13-14H,5-12H2,1-4H3
InChIKeyHJJLDFVYWIXURU-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide 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-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide (CID 54903340) is N-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide is CCCC(CCC)NCCCN(CC)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide?
The InChIKey is HJJLDFVYWIXURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O2S/c1-5-9-13(10-6-2)14-11-8-12-15(7-3)18(4,16)17/h13-14H,5-12H2,1-4H3.
What are the key properties of N-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide?
N-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide has a molecular weight of 278.46 g/mol, XLogP of 2.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(heptan-4-ylamino)propyl]methanesulfonamide is sourced from PubChem (CID 54903340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).