N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide

C14H31N3O2S — CID 106082678

IUPACN-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C14H31N3O2S/c1-4-8-15-12-13(2)20(18,19)16-9-5-14-6-10-17(3)11-7-14/h13-16H,4-12H2,1-3H3
InChIKeyHBZSMDYRIMCFQC-UHFFFAOYSA-N
MW305.49 g/mol
LogP1.03
Rot. Bonds9

About N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide

N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide (PubChem CID 106082678) has the molecular formula C14H31N3O2S and a molecular weight of 305.49 g/mol. Its IUPAC name is N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide
PubChem CID106082678
Molecular FormulaC14H31N3O2S
Molecular Weight305.49 g/mol
Exact Mass305.21
IUPAC NameN-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C14H31N3O2S/c1-4-8-15-12-13(2)20(18,19)16-9-5-14-6-10-17(3)11-7-14/h13-16H,4-12H2,1-3H3
InChIKeyHBZSMDYRIMCFQC-UHFFFAOYSA-N
XLogP1.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methylpiperidin-4-yl)ethyl]propan-1-amine
CID 114515255
N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide
CID 106094880
N-(2-morpholin-4-ylethyl)-1-(propylamino)propane-2-sulfonamide
CID 107088893
2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]propan-1-amine
CID 115876275
N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide
CID 114142376
2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide
CID 114515833
2-(1-methylpiperidin-4-yl)oxy-N-propylpropan-1-amine
CID 62441062
2,4-dimethyl-N-[2-(1-methylpiperidin-4-yl)ethyl]pentan-1-amine
CID 114200185
N-(2,3-dimethylcyclopentyl)-1-(propylamino)propane-2-sulfonamide
CID 106069157
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 114516179
N-(6-methylsulfanylhexyl)-1-(propylamino)propane-2-sulfonamide
CID 106090470
N-(2-ethoxy-2-methylpropyl)-1-(propylamino)propane-2-sulfonamide
CID 114142427

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide?
The IUPAC name of N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide (CID 106082678) is N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide.
What is the SMILES notation for N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide?
The canonical SMILES for N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide is CCCNCC(C)S(=O)(=O)NCCC1CCN(C)CC1.
What is the InChIKey of N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide?
The InChIKey is HBZSMDYRIMCFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S/c1-4-8-15-12-13(2)20(18,19)16-9-5-14-6-10-17(3)11-7-14/h13-16H,4-12H2,1-3H3.
What are the key properties of N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide?
N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide has a molecular weight of 305.49 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide is sourced from PubChem (CID 106082678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).