N-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide

C9H21FN2O2S — CID 81105224

IUPACN-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide
SMILESCCN(CCCNCCCF)S(C)(=O)=O
InChIInChI=1S/C9H21FN2O2S/c1-3-12(15(2,13)14)9-5-8-11-7-4-6-10/h11H,3-9H2,1-2H3
InChIKeyTVWAPKJMBDDQIU-UHFFFAOYSA-N
MW240.34 g/mol
LogP0.61
Rot. Bonds9

About N-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide

N-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide (PubChem CID 81105224) has the molecular formula C9H21FN2O2S and a molecular weight of 240.34 g/mol. Its IUPAC name is N-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide
PubChem CID81105224
Molecular FormulaC9H21FN2O2S
Molecular Weight240.34 g/mol
Exact Mass240.13
IUPAC NameN-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide
SMILESCCN(CCCNCCCF)S(C)(=O)=O
InChIInChI=1S/C9H21FN2O2S/c1-3-12(15(2,13)14)9-5-8-11-7-4-6-10/h11H,3-9H2,1-2H3
InChIKeyTVWAPKJMBDDQIU-UHFFFAOYSA-N
XLogP0.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide (CID 81105224) is N-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide is CCN(CCCNCCCF)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide?
The InChIKey is TVWAPKJMBDDQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21FN2O2S/c1-3-12(15(2,13)14)9-5-8-11-7-4-6-10/h11H,3-9H2,1-2H3.
What are the key properties of N-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide?
N-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide has a molecular weight of 240.34 g/mol, XLogP of 0.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(3-fluoropropylamino)propyl]methanesulfonamide is sourced from PubChem (CID 81105224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).