2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol

C14H20N2O5S — CID 133496144

IUPAC2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol
SMILESCS(=O)(=O)c1ccc(NC2CCCC2CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5S/c1-22(20,21)11-5-6-13(14(9-11)16(18)19)15-12-4-2-3-10(12)7-8-17/h5-6,9-10,12,15,17H,2-4,7-8H2,1H3
InChIKeyCLXYADKDDPIGKF-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.96
Rot. Bonds6

About 2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol

2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol (PubChem CID 133496144) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol.

Molecular Properties

Compound Name2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol
PubChem CID133496144
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol
SMILESCS(=O)(=O)c1ccc(NC2CCCC2CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5S/c1-22(20,21)11-5-6-13(14(9-11)16(18)19)15-12-4-2-3-10(12)7-8-17/h5-6,9-10,12,15,17H,2-4,7-8H2,1H3
InChIKeyCLXYADKDDPIGKF-UHFFFAOYSA-N
XLogP1.96
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
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-[2-(4-methyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496300
4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103710907
[2-(4-methyl-2-nitroanilino)cyclohexyl]methanol
CID 103846647
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 95981827
2-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclopentyl]ethanol
CID 133496347
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
CID 103680826
4-chloro-N-(2-ethylcyclohexyl)-2-nitroaniline
CID 55223833
[2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol
CID 106361972
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
2-[2-[(3-nitro-2-pyridinyl)amino]cyclopentyl]ethanol
CID 133496220

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol?
The IUPAC name of 2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol (CID 133496144) is 2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol.
What is the SMILES notation for 2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol?
The canonical SMILES for 2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol is CS(=O)(=O)c1ccc(NC2CCCC2CCO)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol?
The InChIKey is CLXYADKDDPIGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-22(20,21)11-5-6-13(14(9-11)16(18)19)15-12-4-2-3-10(12)7-8-17/h5-6,9-10,12,15,17H,2-4,7-8H2,1H3.
What are the key properties of 2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol?
2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol has a molecular weight of 328.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol is sourced from PubChem (CID 133496144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).