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

C13H18N2O5S — CID 65044035

IUPAC2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NC1CCCC1S(C)(=O)=O
InChIInChI=1S/C13H18N2O5S/c1-20-12-8-9(15(16)17)6-7-10(12)14-11-4-3-5-13(11)21(2,18)19/h6-8,11,13-14H,3-5H2,1-2H3
InChIKeyPCXSJZZEHNHHSJ-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.98
Rot. Bonds5

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

2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline (PubChem CID 65044035) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline.

Molecular Properties

Compound Name2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
PubChem CID65044035
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NC1CCCC1S(C)(=O)=O
InChIInChI=1S/C13H18N2O5S/c1-20-12-8-9(15(16)17)6-7-10(12)14-11-4-3-5-13(11)21(2,18)19/h6-8,11,13-14H,3-5H2,1-2H3
InChIKeyPCXSJZZEHNHHSJ-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
CID 65043875
2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65043888
4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline
CID 65044475
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
2-methoxy-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826250
2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65044186
2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65043985
N-(2-methoxy-4-nitrophenyl)oxepan-4-amine
CID 65081486
3-methoxy-2-[(2-methylsulfonylcyclopentyl)amino]benzonitrile
CID 107466799
2-ethoxy-4-fluoro-N-(2-methylsulfonylcyclopentyl)aniline
CID 65044191
4-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65044524
sodium N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
CID 67863952

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline?
The IUPAC name of 2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline (CID 65044035) is 2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline.
What is the SMILES notation for 2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline?
The canonical SMILES for 2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline is COc1cc([N+](=O)[O-])ccc1NC1CCCC1S(C)(=O)=O.
What is the InChIKey of 2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline?
The InChIKey is PCXSJZZEHNHHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-20-12-8-9(15(16)17)6-7-10(12)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 2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline?
2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-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 2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline is sourced from PubChem (CID 65044035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).