N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine

C13H19N3O4S — CID 63250411

IUPACN-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
SMILESCNCC1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-14-10-11-6-4-5-9-15(11)21(19,20)13-8-3-2-7-12(13)16(17)18/h2-3,7-8,11,14H,4-6,9-10H2,1H3
InChIKeyFMWHVQGOJULLLD-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.36
Rot. Bonds5

About N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine

N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine (PubChem CID 63250411) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
PubChem CID63250411
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
SMILESCNCC1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-14-10-11-6-4-5-9-15(11)21(19,20)13-8-3-2-7-12(13)16(17)18/h2-3,7-8,11,14H,4-6,9-10H2,1H3
InChIKeyFMWHVQGOJULLLD-UHFFFAOYSA-N
XLogP1.36
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316542
1-[(2S)-1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574951
1-[1-(2-ethylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712080
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969391
N-methyl-1-[1-(5-nitroquinolin-8-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 120712067
1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574941
(2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine
CID 52847334
[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409335
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63250454
(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990894
methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991295

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine?
The IUPAC name of N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine (CID 63250411) is N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine is CNCC1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine?
The InChIKey is FMWHVQGOJULLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-14-10-11-6-4-5-9-15(11)21(19,20)13-8-3-2-7-12(13)16(17)18/h2-3,7-8,11,14H,4-6,9-10H2,1H3.
What are the key properties of N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine?
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine has a molecular weight of 313.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine is sourced from PubChem (CID 63250411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).