N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide

C12H17N3O4S — CID 63297855

IUPACN-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide
SMILESCN(C1CCNC1)S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-14(11-6-7-13-8-11)20(18,19)9-10-4-2-3-5-12(10)15(16)17/h2-5,11,13H,6-9H2,1H3
InChIKeyALSIILLURMBZCN-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.72
Rot. Bonds5

About N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide

N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide (PubChem CID 63297855) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide.

Molecular Properties

Compound NameN-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide
PubChem CID63297855
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide
SMILESCN(C1CCNC1)S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-14(11-6-7-13-8-11)20(18,19)9-10-4-2-3-5-12(10)15(16)17/h2-5,11,13H,6-9H2,1H3
InChIKeyALSIILLURMBZCN-UHFFFAOYSA-N
XLogP0.72
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.72
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

N-(azetidin-3-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 66185393
N-ethyl-N-[(2-nitrophenyl)methyl]piperidin-3-amine
CID 55247967
N-[2-(dimethylamino)phenyl]-N-methyl-1-(2-nitrophenyl)methanesulfonamide
CID 75522296
N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 79579736
N-methyl-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119723179
N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119979084
N,3-dimethyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119979065
N-methyl-N-(2-nitrophenyl)piperidin-4-amine
CID 171544363
1-(2,6-dichlorophenyl)-N-methyl-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
CID 119978998
4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978996
N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide
CID 62020689
N-methyl-N-piperidin-4-yl-1-[2-(trifluoromethyl)phenyl]methanesulfonamide;hydrochloride
CID 120999709

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide?
The IUPAC name of N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide (CID 63297855) is N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide.
What is the SMILES notation for N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide?
The canonical SMILES for N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide is CN(C1CCNC1)S(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide?
The InChIKey is ALSIILLURMBZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-14(11-6-7-13-8-11)20(18,19)9-10-4-2-3-5-12(10)15(16)17/h2-5,11,13H,6-9H2,1H3.
What are the key properties of N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide?
N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide is sourced from PubChem (CID 63297855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).