4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline

C13H18N2O5S — CID 65044475

IUPAC4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline
SMILESCOc1ccc(NC2CCCC2S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-20-9-6-7-10(12(8-9)15(16)17)14-11-4-3-5-13(11)21(2,18)19/h6-8,11,13-14H,3-5H2,1-2H3
InChIKeyKATAONLPYGGOKX-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.98
Rot. Bonds5

About 4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline

4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline (PubChem CID 65044475) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline.

Molecular Properties

Compound Name4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline
PubChem CID65044475
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline
SMILESCOc1ccc(NC2CCCC2S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-20-9-6-7-10(12(8-9)15(16)17)14-11-4-3-5-13(11)21(2,18)19/h6-8,11,13-14H,3-5H2,1-2H3
InChIKeyKATAONLPYGGOKX-UHFFFAOYSA-N
XLogP1.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
CID 65044035
N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline
CID 43717852
2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65044186
2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65043985
2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
CID 65043875
N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43081409
2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65043888
4-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65044524
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218
N-(4-methoxy-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230837
4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid
CID 66238912
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline?
The IUPAC name of 4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline (CID 65044475) is 4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline.
What is the SMILES notation for 4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline?
The canonical SMILES for 4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline is COc1ccc(NC2CCCC2S(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline?
The InChIKey is KATAONLPYGGOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-20-9-6-7-10(12(8-9)15(16)17)14-11-4-3-5-13(11)21(2,18)19/h6-8,11,13-14H,3-5H2,1-2H3.
What are the key properties of 4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline?
4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline has a molecular weight of 314.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline is sourced from PubChem (CID 65044475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).