N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide

C13H29N3O2S — CID 106094851

IUPACN-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCC1CCCN1C
InChIInChI=1S/C13H29N3O2S/c1-3-8-14-9-4-5-11-19(17,18)15-12-13-7-6-10-16(13)2/h13-15H,3-12H2,1-2H3
InChIKeyJGKHNHRYDSFYRT-UHFFFAOYSA-N
MW291.46 g/mol
LogP0.78
Rot. Bonds10

About N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide

N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide (PubChem CID 106094851) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide
PubChem CID106094851
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC NameN-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCC1CCCN1C
InChIInChI=1S/C13H29N3O2S/c1-3-8-14-9-4-5-11-19(17,18)15-12-13-7-6-10-16(13)2/h13-15H,3-12H2,1-2H3
InChIKeyJGKHNHRYDSFYRT-UHFFFAOYSA-N
XLogP0.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-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

Related Compounds

N-(cyclohexylmethyl)-4-(propylamino)butane-1-sulfonamide
CID 106028001
N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide
CID 106094880
N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106012793
1-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 103270071
N-[(1-methylpyrrolidin-2-yl)methyl]nonan-1-amine
CID 106025363
N-[2-(1-methylpyrrolidin-2-yl)ethyl]octan-1-amine
CID 166754142
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106088438
N-[(1-methylpyrrolidin-2-yl)methyl]-5-(propylaminomethyl)thiophene-2-sulfonamide
CID 106094791
N-(cyclobutylmethyl)-2-(propylamino)ethanesulfonamide
CID 103096884
3-(2-ethylpyrrolidin-1-yl)-N-propylpropan-1-amine
CID 61386205
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide
CID 43654453
N-[3-(2-methoxyethoxy)propyl]-4-(propylamino)butane-1-sulfonamide
CID 106001805

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide (CID 106094851) is N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)NCC1CCCN1C.
What is the InChIKey of N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide?
The InChIKey is JGKHNHRYDSFYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-3-8-14-9-4-5-11-19(17,18)15-12-13-7-6-10-16(13)2/h13-15H,3-12H2,1-2H3.
What are the key properties of N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide?
N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide has a molecular weight of 291.46 g/mol, XLogP of 0.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106094851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).