N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride

C17H25ClN4O5S — CID 119602784

IUPACN-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NCC1CCCC1NC(=O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H24N4O5S.ClH/c18-11-12-4-1-7-15(12)19-17(22)16-8-3-9-20(16)27(25,26)14-6-2-5-13(10-14)21(23)24;/h2,5-6,10,12,15-16H,1,3-4,7-9,11,18H2,(H,19,22);1H
InChIKeyISKBLNMTBYZGSY-UHFFFAOYSA-N
MW432.93 g/mol
LogP1.41
Rot. Bonds6

About N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride

N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119602784) has the molecular formula C17H25ClN4O5S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID119602784
Molecular FormulaC17H25ClN4O5S
Molecular Weight432.93 g/mol
Exact Mass432.12
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NCC1CCCC1NC(=O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H24N4O5S.ClH/c18-11-12-4-1-7-15(12)19-17(22)16-8-3-9-20(16)27(25,26)14-6-2-5-13(10-14)21(23)24;/h2,5-6,10,12,15-16H,1,3-4,7-9,11,18H2,(H,19,22);1H
InChIKeyISKBLNMTBYZGSY-UHFFFAOYSA-N
XLogP1.41
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 51.41
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;hydrochloride
CID 120574723
N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 120574724
N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119497101
[4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119561779
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119610894
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide
CID 115737499
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
N-[2-(aminomethyl)cyclopentyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 119603072
N-[2-(aminomethyl)cyclopentyl]-1-butylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119601319
[3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium
CID 7063075
(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 7324167

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride (CID 119602784) is N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride is Cl.NCC1CCCC1NC(=O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is ISKBLNMTBYZGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S.ClH/c18-11-12-4-1-7-15(12)19-17(22)16-8-3-9-20(16)27(25,26)14-6-2-5-13(10-14)21(23)24;/h2,5-6,10,12,15-16H,1,3-4,7-9,11,18H2,(H,19,22);1H.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 432.93 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119602784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).