N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride

C17H25ClN4O5S — CID 120574723

IUPACN-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
SMILESCC1NCCCC1NC(=O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H24N4O5S.ClH/c1-12-15(7-3-9-18-12)19-17(22)16-8-4-10-20(16)27(25,26)14-6-2-5-13(11-14)21(23)24;/h2,5-6,11-12,15-16,18H,3-4,7-10H2,1H3,(H,19,22);1H
InChIKeyNHDLCAWEGRSPCJ-UHFFFAOYSA-N
MW432.93 g/mol
LogP1.43
Rot. Bonds5

About N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride

N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 120574723) has the molecular formula C17H25ClN4O5S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID120574723
Molecular FormulaC17H25ClN4O5S
Molecular Weight432.93 g/mol
Exact Mass432.12
IUPAC NameN-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
SMILESCC1NCCCC1NC(=O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H24N4O5S.ClH/c1-12-15(7-3-9-18-12)19-17(22)16-8-4-10-20(16)27(25,26)14-6-2-5-13(11-14)21(23)24;/h2,5-6,11-12,15-16,18H,3-4,7-10H2,1H3,(H,19,22);1H
InChIKeyNHDLCAWEGRSPCJ-UHFFFAOYSA-N
XLogP1.43
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 51.43
H-Bond Donors ≤ 52
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
CID 120574724
N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119602784
[4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119561779
N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119497101
N-(2-methylpiperidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 114695003
[3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium
CID 7063075
1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 16924892
2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 119359072
1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide
CID 120574093
2-methyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide;hydrochloride
CID 120577307
2-methyl-N-(2-methylpiperidin-3-yl)-4-nitrobenzamide
CID 114694987
6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680967

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride (CID 120574723) is N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride is CC1NCCCC1NC(=O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is NHDLCAWEGRSPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S.ClH/c1-12-15(7-3-9-18-12)19-17(22)16-8-4-10-20(16)27(25,26)14-6-2-5-13(11-14)21(23)24;/h2,5-6,11-12,15-16,18H,3-4,7-10H2,1H3,(H,19,22);1H.
What are the key properties of N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 432.93 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 120574723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).