3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline

C13H17N3O4S — CID 62158787

IUPAC3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CC3CCC2C3)c1
InChIInChI=1S/C13H17N3O4S/c1-14-10-3-5-12(16(17)18)13(7-10)21(19,20)15-8-9-2-4-11(15)6-9/h3,5,7,9,11,14H,2,4,6,8H2,1H3
InChIKeyOPKNPDLFDJFKIB-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.81
Rot. Bonds4

About 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline

3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline (PubChem CID 62158787) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline
PubChem CID62158787
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CC3CCC2C3)c1
InChIInChI=1S/C13H17N3O4S/c1-14-10-3-5-12(16(17)18)13(7-10)21(19,20)15-8-9-2-4-11(15)6-9/h3,5,7,9,11,14H,2,4,6,8H2,1H3
InChIKeyOPKNPDLFDJFKIB-UHFFFAOYSA-N
XLogP1.81
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
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'}

Analyze 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
CID 79179408
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
CID 62148626
N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline
CID 62164194
5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine
CID 80731437
N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146794
3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
CID 62164357
N-methyl-3-morpholin-4-ylsulfonyl-4-nitroaniline
CID 62149643
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline
CID 62158432
[5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-nitrothiophen-2-yl]hydrazine
CID 80745555
2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone
CID 62174045
[3-(3-methylpiperidin-1-yl)sulfonyl-4-nitrophenyl]hydrazine
CID 60988900
2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline
CID 54980911

Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline?
The IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline (CID 62158787) is 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline.
What is the SMILES notation for 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline?
The canonical SMILES for 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline is CNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CC3CCC2C3)c1.
What is the InChIKey of 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline?
The InChIKey is OPKNPDLFDJFKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-14-10-3-5-12(16(17)18)13(7-10)21(19,20)15-8-9-2-4-11(15)6-9/h3,5,7,9,11,14H,2,4,6,8H2,1H3.
What are the key properties of 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline?
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline has a molecular weight of 311.36 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 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline is sourced from PubChem (CID 62158787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).