N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide

C12H29N3O2S — CID 106054820

IUPACN-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NC(C)CCN(C)C
InChIInChI=1S/C12H29N3O2S/c1-5-8-13-9-6-11-18(16,17)14-12(2)7-10-15(3)4/h12-14H,5-11H2,1-4H3
InChIKeyQMPCOQOSLJTXBZ-UHFFFAOYSA-N
MW279.45 g/mol
LogP0.64
Rot. Bonds11

About N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide

N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide (PubChem CID 106054820) has the molecular formula C12H29N3O2S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide
PubChem CID106054820
Molecular FormulaC12H29N3O2S
Molecular Weight279.45 g/mol
Exact Mass279.20
IUPAC NameN-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NC(C)CCN(C)C
InChIInChI=1S/C12H29N3O2S/c1-5-8-13-9-6-11-18(16,17)14-12(2)7-10-15(3)4/h12-14H,5-11H2,1-4H3
InChIKeyQMPCOQOSLJTXBZ-UHFFFAOYSA-N
XLogP0.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)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

Related Compounds

N-[1-(dimethylamino)propan-2-yl]-3-(propylamino)propane-1-sulfonamide
CID 106074272
3-(ethylamino)-N-(1-methylsulfanylpropan-2-yl)propane-1-sulfonamide
CID 106079659
N-[3-(dimethylamino)propyl]-N-ethyl-3-(propylamino)propane-1-sulfonamide
CID 102998606
3-propan-2-ylsulfonyl-N-propylpropan-1-amine
CID 64675616
N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide
CID 114139014
3-chloro-N-[4-(dimethylamino)butan-2-yl]-2-methylpropane-1-sulfonamide
CID 79585425
N-(3-methyl-2-propan-2-ylbutyl)-3-(propylamino)propane-1-sulfonamide
CID 102915713
N-(6-methylheptan-2-yl)propane-1-sulfonamide
CID 61383965
3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide
CID 114140776
3-chloro-N-[5-(diethylamino)pentan-2-yl]propane-1-sulfonamide
CID 43654049
N',N'-dimethyl-N-propylbutane-1,4-diamine;ethane
CID 178117503
4-(propylamino)-N-(1-thiophen-3-ylpropan-2-yl)butane-1-sulfonamide
CID 106053238

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide?
The IUPAC name of N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide (CID 106054820) is N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide?
The canonical SMILES for N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide is CCCNCCCS(=O)(=O)NC(C)CCN(C)C.
What is the InChIKey of N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide?
The InChIKey is QMPCOQOSLJTXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3O2S/c1-5-8-13-9-6-11-18(16,17)14-12(2)7-10-15(3)4/h12-14H,5-11H2,1-4H3.
What are the key properties of N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide?
N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide has a molecular weight of 279.45 g/mol, XLogP of 0.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide is sourced from PubChem (CID 106054820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).