2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline

C13H18N2O4S — CID 65043985

IUPAC2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
SMILESCc1c(NC2CCCC2S(C)(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-9-10(5-3-7-12(9)15(16)17)14-11-6-4-8-13(11)20(2,18)19/h3,5,7,11,13-14H,4,6,8H2,1-2H3
InChIKeyBEFAWTBNHKZLGL-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.28
Rot. Bonds4

About 2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline

2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline (PubChem CID 65043985) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
PubChem CID65043985
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
SMILESCc1c(NC2CCCC2S(C)(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-9-10(5-3-7-12(9)15(16)17)14-11-6-4-8-13(11)20(2,18)19/h3,5,7,11,13-14H,4,6,8H2,1-2H3
InChIKeyBEFAWTBNHKZLGL-UHFFFAOYSA-N
XLogP2.28
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.28
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

1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647
N-(2-ethylcyclohexyl)-2-methyl-3-nitroaniline
CID 63541805
2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65044186
4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline
CID 65044475
4-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65044524
methyl 2-methyl-3-[(2-methylsulfonylcyclopentyl)amino]benzoate
CID 65043932
2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65043888
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
N-(2-methylsulfonylcyclopentyl)naphthalen-1-amine
CID 65046366
1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564
N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 63077089
2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
CID 65043875

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline?
The IUPAC name of 2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline (CID 65043985) is 2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline.
What is the SMILES notation for 2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline?
The canonical SMILES for 2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline is Cc1c(NC2CCCC2S(C)(=O)=O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline?
The InChIKey is BEFAWTBNHKZLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9-10(5-3-7-12(9)15(16)17)14-11-6-4-8-13(11)20(2,18)19/h3,5,7,11,13-14H,4,6,8H2,1-2H3.
What are the key properties of 2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline?
2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline has a molecular weight of 298.36 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline is sourced from PubChem (CID 65043985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).