N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline

C14H20N2O4S2 — CID 133402836

IUPACN-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline
SMILESCCSC1CCCC1Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O4S2/c1-3-21-13-6-4-5-11(13)15-10-7-8-12(16(17)18)14(9-10)22(2,19)20/h7-9,11,13,15H,3-6H2,1-2H3
InChIKeyQFHYSDADBXTQKV-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.08
Rot. Bonds6

About N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline

N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline (PubChem CID 133402836) has the molecular formula C14H20N2O4S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline
PubChem CID133402836
Molecular FormulaC14H20N2O4S2
Molecular Weight344.46 g/mol
Exact Mass344.09
IUPAC NameN-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline
SMILESCCSC1CCCC1Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O4S2/c1-3-21-13-6-4-5-11(13)15-10-7-8-12(16(17)18)14(9-10)22(2,19)20/h7-9,11,13,15H,3-6H2,1-2H3
InChIKeyQFHYSDADBXTQKV-UHFFFAOYSA-N
XLogP3.08
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.08
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

N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
CID 133402014
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 133412055
N-(2-ethylsulfanylcyclopentyl)-3-hydroxy-4-nitrobenzamide
CID 103747794
1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
CID 133401207
N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402069
8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 133435753
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405074
4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 133401841
4-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65044524
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline (CID 133402836) is N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline is CCSC1CCCC1Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1.
What is the InChIKey of N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline?
The InChIKey is QFHYSDADBXTQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S2/c1-3-21-13-6-4-5-11(13)15-10-7-8-12(16(17)18)14(9-10)22(2,19)20/h7-9,11,13,15H,3-6H2,1-2H3.
What are the key properties of N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline?
N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline has a molecular weight of 344.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133402836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).