N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide

C14H31N3O2S — CID 79318230

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)N(C)CC1CCCN1CC
InChIInChI=1S/C14H31N3O2S/c1-4-9-15-10-7-12-20(18,19)16(3)13-14-8-6-11-17(14)5-2/h14-15H,4-13H2,1-3H3
InChIKeyJMESIEIZIIZBNA-UHFFFAOYSA-N
MW305.49 g/mol
LogP1.12
Rot. Bonds10

About N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide (PubChem CID 79318230) has the molecular formula C14H31N3O2S and a molecular weight of 305.49 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide
PubChem CID79318230
Molecular FormulaC14H31N3O2S
Molecular Weight305.49 g/mol
Exact Mass305.21
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)N(C)CC1CCCN1CC
InChIInChI=1S/C14H31N3O2S/c1-4-9-15-10-7-12-20(18,19)16(3)13-14-8-6-11-17(14)5-2/h14-15H,4-13H2,1-3H3
InChIKeyJMESIEIZIIZBNA-UHFFFAOYSA-N
XLogP1.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate
CID 79314621
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-propylhexane-1,6-diamine
CID 79313161
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-piperazin-1-ylethanesulfonamide
CID 79311349
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-1-piperidin-4-ylmethanesulfonamide
CID 79319252
3-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]propane-1-sulfonamide
CID 79313720
3-(2-ethylpyrrolidin-1-yl)-N-propylpropan-1-amine
CID 61386205
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-(3-methoxypropyl)-N'-methylethane-1,2-diamine
CID 79312374
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbenzenesulfonamide
CID 79313037
N-[(1-ethylpyrrolidin-2-yl)methyl]pentan-1-amine
CID 43180030
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-sulfonamide
CID 79318720
N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 79315278
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-2-sulfonamide
CID 79303073

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide (CID 79318230) is N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide is CCCNCCCS(=O)(=O)N(C)CC1CCCN1CC.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide?
The InChIKey is JMESIEIZIIZBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S/c1-4-9-15-10-7-12-20(18,19)16(3)13-14-8-6-11-17(14)5-2/h14-15H,4-13H2,1-3H3.
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide has a molecular weight of 305.49 g/mol, XLogP of 1.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide is sourced from PubChem (CID 79318230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).