3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride

C18H30ClN3O4S — CID 119516887

IUPAC3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride
SMILESCOCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC(C(C)N)CC2)c1.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-13-4-5-16(26(23,24)20-8-11-25-3)12-17(13)18(22)21-9-6-15(7-10-21)14(2)19;/h4-5,12,14-15,20H,6-11,19H2,1-3H3;1H
InChIKeyZDWZZHJPGGPADS-UHFFFAOYSA-N
MW419.98 g/mol
LogP1.54
Rot. Bonds7

About 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride

3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 119516887) has the molecular formula C18H30ClN3O4S and a molecular weight of 419.98 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride
PubChem CID119516887
Molecular FormulaC18H30ClN3O4S
Molecular Weight419.98 g/mol
Exact Mass419.16
IUPAC Name3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride
SMILESCOCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC(C(C)N)CC2)c1.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-13-4-5-16(26(23,24)20-8-11-25-3)12-17(13)18(22)21-9-6-15(7-10-21)14(2)19;/h4-5,12,14-15,20H,6-11,19H2,1-3H3;1H
InChIKeyZDWZZHJPGGPADS-UHFFFAOYSA-N
XLogP1.54
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-4-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 119542809
N-(2-methoxyethyl)-4-methyl-3-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55949058
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 55979736
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
CID 119517905
3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 60619054
N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55347495
N-(2-methoxyethyl)-4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119394953
1-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 55572871
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 120656528
N-ethyl-4-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119543123
N-(2-methoxyethyl)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 43017406
3-(4-aminopiperidine-1-carbonyl)-N-benzyl-4-methylbenzenesulfonamide;hydrochloride
CID 119375100

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride (CID 119516887) is 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride is COCCNS(=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-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is ZDWZZHJPGGPADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S.ClH/c1-13-4-5-16(26(23,24)20-8-11-25-3)12-17(13)18(22)21-9-6-15(7-10-21)14(2)19;/h4-5,12,14-15,20H,6-11,19H2,1-3H3;1H.
What are the key properties of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride?
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119516887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).