N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride

C17H26ClN3O5S — CID 119618314

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Nc2cc3c(cc2N)OCO3)CC1.Cl
InChIInChI=1S/C17H25N3O5S.ClH/c1-2-3-8-26(22,23)20-6-4-12(5-7-20)17(21)19-14-10-16-15(9-13(14)18)24-11-25-16;/h9-10,12H,2-8,11,18H2,1H3,(H,19,21);1H
InChIKeyFRFXXJMHASLKRY-UHFFFAOYSA-N
MW419.93 g/mol
LogP2.20
Rot. Bonds6

About N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride (PubChem CID 119618314) has the molecular formula C17H26ClN3O5S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride
PubChem CID119618314
Molecular FormulaC17H26ClN3O5S
Molecular Weight419.93 g/mol
Exact Mass419.13
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Nc2cc3c(cc2N)OCO3)CC1.Cl
InChIInChI=1S/C17H25N3O5S.ClH/c1-2-3-8-26(22,23)20-6-4-12(5-7-20)17(21)19-14-10-16-15(9-13(14)18)24-11-25-16;/h9-10,12H,2-8,11,18H2,1H3,(H,19,21);1H
InChIKeyFRFXXJMHASLKRY-UHFFFAOYSA-N
XLogP2.20
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butylsulfonyl-N-(2-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 55764759
N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-2-oxopiperidine-4-carboxamide
CID 119618709
1-butylsulfonyl-N-[4-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 55788014
N-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119619009
1-butylsulfonyl-N-(3-chloro-2,6-diethylphenyl)piperidine-4-carboxamide
CID 55770352
N-(3-acetylphenyl)-1-butylsulfonylpiperidine-4-carboxamide
CID 113007849
N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methylbutanoyl)piperidine-3-carboxamide;hydrochloride
CID 119618169
N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119618569
1-butylsulfonyl-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 113007487
N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride
CID 119618602
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
CID 119618037
1-butylsulfonyl-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]piperidine-4-carboxamide
CID 52511301

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride (CID 119618314) is N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride is CCCCS(=O)(=O)N1CCC(C(=O)Nc2cc3c(cc2N)OCO3)CC1.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is FRFXXJMHASLKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S.ClH/c1-2-3-8-26(22,23)20-6-4-12(5-7-20)17(21)19-14-10-16-15(9-13(14)18)24-11-25-16;/h9-10,12H,2-8,11,18H2,1H3,(H,19,21);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 419.93 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 119618314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).