3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride

C18H30ClN3O4S — CID 119663964

IUPAC3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)N2CCC(OCCCN)CC2)c1.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-14(2)20-26(23,24)17-6-3-5-15(13-17)18(22)21-10-7-16(8-11-21)25-12-4-9-19;/h3,5-6,13-14,16,20H,4,7-12,19H2,1-2H3;1H
InChIKeyDVAAKXYGTDPAQI-UHFFFAOYSA-N
MW419.98 g/mol
LogP1.77
Rot. Bonds8

About 3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride

3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride (PubChem CID 119663964) has the molecular formula C18H30ClN3O4S and a molecular weight of 419.98 g/mol. Its IUPAC name is 3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
PubChem CID119663964
Molecular FormulaC18H30ClN3O4S
Molecular Weight419.98 g/mol
Exact Mass419.16
IUPAC Name3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)N2CCC(OCCCN)CC2)c1.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-14(2)20-26(23,24)17-6-3-5-15(13-17)18(22)21-10-7-16(8-11-21)25-12-4-9-19;/h3,5-6,13-14,16,20H,4,7-12,19H2,1-2H3;1H
InChIKeyDVAAKXYGTDPAQI-UHFFFAOYSA-N
XLogP1.77
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 51.77
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

3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119412500
[4-(3-aminopropoxy)piperidin-1-yl]-(3-iodophenyl)methanone;hydrochloride
CID 119661929
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119633746
[4-(3-aminopropoxy)piperidin-1-yl]-(3-bromophenyl)methanone
CID 79735516
3-[4-[4-(2-methylpropyl)benzoyl]piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 46467008
[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119662913
1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one
CID 119992916
N-(3-aminopropyl)-3-(propan-2-ylsulfamoyl)benzamide;hydrochloride
CID 119408016
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide
CID 119662992
N-[2-(2-fluorophenyl)ethyl]-1-[3-(propan-2-ylsulfamoyl)benzoyl]piperidine-4-carboxamide
CID 55779272
2-(3-acetylphenoxy)-1-[4-(3-aminopropoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 119661893
[4-(3-aminopropoxy)piperidin-1-yl]-[3-(oxolan-2-ylmethoxy)phenyl]methanone
CID 119662009

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride (CID 119663964) is 3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride is CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCC(OCCCN)CC2)c1.Cl.
What is the InChIKey of 3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The InChIKey is DVAAKXYGTDPAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S.ClH/c1-14(2)20-26(23,24)17-6-3-5-15(13-17)18(22)21-10-7-16(8-11-21)25-12-4-9-19;/h3,5-6,13-14,16,20H,4,7-12,19H2,1-2H3;1H.
What are the key properties of 3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride?
3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropoxy)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119663964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).