[4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride

C17H25ClN4O5S — CID 119561779

IUPAC[4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)C2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C17H24N4O5S.ClH/c1-18-13-7-10-19(11-8-13)17(22)16-6-3-9-20(16)27(25,26)15-5-2-4-14(12-15)21(23)24;/h2,4-5,12-13,16,18H,3,6-11H2,1H3;1H
InChIKeyIGOQVTDPAHXUGX-UHFFFAOYSA-N
MW432.93 g/mol
LogP1.38
Rot. Bonds5

About [4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride

[4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride (PubChem CID 119561779) has the molecular formula C17H25ClN4O5S and a molecular weight of 432.93 g/mol. Its IUPAC name is [4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
PubChem CID119561779
Molecular FormulaC17H25ClN4O5S
Molecular Weight432.93 g/mol
Exact Mass432.12
IUPAC Name[4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)C2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C17H24N4O5S.ClH/c1-18-13-7-10-19(11-8-13)17(22)16-6-3-9-20(16)27(25,26)15-5-2-4-14(12-15)21(23)24;/h2,4-5,12-13,16,18H,3,6-11H2,1H3;1H
InChIKeyIGOQVTDPAHXUGX-UHFFFAOYSA-N
XLogP1.38
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 120574723
N-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 119561319
N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119497101
N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 120574724
N-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 119561320
2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 119359072
[3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium
CID 7063075
N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119602784
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 16924892
(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 7324167
N-methyl-N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 119489842

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride?
The IUPAC name of [4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride (CID 119561779) is [4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride?
The canonical SMILES for [4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride is CNC1CCN(C(=O)C2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of [4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride?
The InChIKey is IGOQVTDPAHXUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S.ClH/c1-18-13-7-10-19(11-8-13)17(22)16-6-3-9-20(16)27(25,26)15-5-2-4-14(12-15)21(23)24;/h2,4-5,12-13,16,18H,3,6-11H2,1H3;1H.
What are the key properties of [4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride?
[4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride has a molecular weight of 432.93 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119561779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).