3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline

C13H19N3O4S — CID 79179408

IUPAC3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CC(C)C(C)C2)c1
InChIInChI=1S/C13H19N3O4S/c1-9-7-15(8-10(9)2)21(19,20)13-6-11(14-3)4-5-12(13)16(17)18/h4-6,9-10,14H,7-8H2,1-3H3
InChIKeyZNASZJYWMVIGSZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.91
Rot. Bonds4

About 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline

3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline (PubChem CID 79179408) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
PubChem CID79179408
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CC(C)C(C)C2)c1
InChIInChI=1S/C13H19N3O4S/c1-9-7-15(8-10(9)2)21(19,20)13-6-11(14-3)4-5-12(13)16(17)18/h4-6,9-10,14H,7-8H2,1-3H3
InChIKeyZNASZJYWMVIGSZ-UHFFFAOYSA-N
XLogP1.91
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.91
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-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
CID 62148626
N-methyl-3-morpholin-4-ylsulfonyl-4-nitroaniline
CID 62149643
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline
CID 62158787
N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline
CID 62164194
N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146794
3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
CID 62164357
[3-(3-methylpiperidin-1-yl)sulfonyl-4-nitrophenyl]hydrazine
CID 60988900
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol
CID 79181850
N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 62149673
5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide
CID 62162640
N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide
CID 62144304
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline?
The IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline (CID 79179408) is 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline.
What is the SMILES notation for 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline?
The canonical SMILES for 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline is CNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CC(C)C(C)C2)c1.
What is the InChIKey of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline?
The InChIKey is ZNASZJYWMVIGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-7-15(8-10(9)2)21(19,20)13-6-11(14-3)4-5-12(13)16(17)18/h4-6,9-10,14H,7-8H2,1-3H3.
What are the key properties of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline?
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline has a molecular weight of 313.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline is sourced from PubChem (CID 79179408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).