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3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride

C19H32ClN3O3S — CID 119517905

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCC(C(C)N)CC2)c1.Cl
InChIInChI=1S/C19H31N3O3S.ClH/c1-5-22(6-2)26(24,25)17-8-7-14(3)18(13-17)19(23)21-11-9-16(10-12-21)15(4)20;/h7-8,13,15-16H,5-6,9-12,20H2,1-4H3;1H
InChIKeyOHAAIVCOFIPVAA-UHFFFAOYSA-N
MW418.00 g/mol
LogP2.65
Rot. Bonds6

About 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride

3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 119517905) has the molecular formula C19H32ClN3O3S and a molecular weight of 418.00 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
PubChem CID119517905
Molecular FormulaC19H32ClN3O3S
Molecular Weight418.00 g/mol
Exact Mass417.19
IUPAC Name3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCC(C(C)N)CC2)c1.Cl
InChIInChI=1S/C19H31N3O3S.ClH/c1-5-22(6-2)26(24,25)17-8-7-14(3)18(13-17)19(23)21-11-9-16(10-12-21)15(4)20;/h7-8,13,15-16H,5-6,9-12,20H2,1-4H3;1H
InChIKeyOHAAIVCOFIPVAA-UHFFFAOYSA-N
XLogP2.65
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.00
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride (CID 119517905) is 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCC(C(C)N)CC2)c1.Cl.
What is the InChIKey of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is OHAAIVCOFIPVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S.ClH/c1-5-22(6-2)26(24,25)17-8-7-14(3)18(13-17)19(23)21-11-9-16(10-12-21)15(4)20;/h7-8,13,15-16H,5-6,9-12,20H2,1-4H3;1H.
What are the key properties of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride?
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 418.00 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119517905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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