2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline

C12H15FN2O4S — CID 65043888

IUPAC2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
SMILESCS(=O)(=O)C1CCCC1Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O4S/c1-20(18,19)12-4-2-3-10(12)14-11-7-8(15(16)17)5-6-9(11)13/h5-7,10,12,14H,2-4H2,1H3
InChIKeyIAMQMQNJODHFRV-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.11
Rot. Bonds4

About 2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline

2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline (PubChem CID 65043888) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
PubChem CID65043888
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
SMILESCS(=O)(=O)C1CCCC1Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O4S/c1-20(18,19)12-4-2-3-10(12)14-11-7-8(15(16)17)5-6-9(11)13/h5-7,10,12,14H,2-4H2,1H3
InChIKeyIAMQMQNJODHFRV-UHFFFAOYSA-N
XLogP2.11
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.11
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

2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
CID 65043875
2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
CID 65044035
2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65044186
4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline
CID 65044475
2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65043985
2-fluoro-N-(3-methylcyclopentyl)-5-nitroaniline
CID 64501710
4-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65044524
2-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline
CID 43719065
N-(4-tert-butylcyclohexyl)-2-fluoro-5-nitroaniline
CID 43719057
N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 133364676
cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
CID 124840904
N-(2-fluoro-5-nitrophenyl)cyclopropanecarboxamide
CID 675675

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline?
The IUPAC name of 2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline (CID 65043888) is 2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline.
What is the SMILES notation for 2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline?
The canonical SMILES for 2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline is CS(=O)(=O)C1CCCC1Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline?
The InChIKey is IAMQMQNJODHFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c1-20(18,19)12-4-2-3-10(12)14-11-7-8(15(16)17)5-6-9(11)13/h5-7,10,12,14H,2-4H2,1H3.
What are the key properties of 2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline?
2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline has a molecular weight of 302.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline is sourced from PubChem (CID 65043888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).