N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline

C12H17N3O4S — CID 62164194

IUPACN-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCCC2C)c1
InChIInChI=1S/C12H17N3O4S/c1-9-4-3-7-14(9)20(18,19)12-8-10(13-2)5-6-11(12)15(16)17/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyCHCNMSFDQRFKGR-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.81
Rot. Bonds4

About N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline

N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline (PubChem CID 62164194) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline
PubChem CID62164194
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCCC2C)c1
InChIInChI=1S/C12H17N3O4S/c1-9-4-3-7-14(9)20(18,19)12-8-10(13-2)5-6-11(12)15(16)17/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyCHCNMSFDQRFKGR-UHFFFAOYSA-N
XLogP1.81
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.81
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

3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
CID 62164357
N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146794
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
CID 79179408
N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline
CID 62163490
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline
CID 62158787
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
CID 62148626
N-methyl-3-morpholin-4-ylsulfonyl-4-nitroaniline
CID 62149643
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline
CID 62148963
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-5-nitroaniline
CID 62148964
1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine
CID 112695664
[3-(3-methylpiperidin-1-yl)sulfonyl-4-nitrophenyl]hydrazine
CID 60988900
4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62148619

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline?
The IUPAC name of N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline (CID 62164194) is N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline.
What is the SMILES notation for N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline?
The canonical SMILES for N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline is CNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCCC2C)c1.
What is the InChIKey of N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline?
The InChIKey is CHCNMSFDQRFKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9-4-3-7-14(9)20(18,19)12-8-10(13-2)5-6-11(12)15(16)17/h5-6,8-9,13H,3-4,7H2,1-2H3.
What are the key properties of N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline?
N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline has a molecular weight of 299.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline is sourced from PubChem (CID 62164194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).