N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

C12H17N3O4S — CID 106607399

IUPACN-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCN1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O4S/c1-14(9-10-3-2-8-13-10)20(18,19)12-6-4-11(5-7-12)15(16)17/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyIJTOTMFGOWUICY-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.97
Rot. Bonds5

About N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (PubChem CID 106607399) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
PubChem CID106607399
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCN1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O4S/c1-14(9-10-3-2-8-13-10)20(18,19)12-6-4-11(5-7-12)15(16)17/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyIJTOTMFGOWUICY-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
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,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106606992
4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607126
2-chloro-N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607127
N-methyl-4-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607107
3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607226
N,3,5-trimethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607033
4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 57035740
N-methyl-N-[(4-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106622922
N-methyl-1-(4-nitrophenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106623067
N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599151
N-ethyl-1-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603598
N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106613582

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (CID 106607399) is N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is CN(CC1CCCN1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The InChIKey is IJTOTMFGOWUICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-14(9-10-3-2-8-13-10)20(18,19)12-6-4-11(5-7-12)15(16)17/h4-7,10,13H,2-3,8-9H2,1H3.
What are the key properties of N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106607399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).