2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol

C13H18N2O5S — CID 102675195

IUPAC2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
SMILESCS(=O)(=O)c1ccc(N(CCO)C2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-21(19,20)11-5-6-12(13(9-11)15(17)18)14(7-8-16)10-3-2-4-10/h5-6,9-10,16H,2-4,7-8H2,1H3
InChIKeyZAGVBUMSXOYJDR-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.35
Rot. Bonds6

About 2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol

2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol (PubChem CID 102675195) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol.

Molecular Properties

Compound Name2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
PubChem CID102675195
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
SMILESCS(=O)(=O)c1ccc(N(CCO)C2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-21(19,20)11-5-6-12(13(9-11)15(17)18)14(7-8-16)10-3-2-4-10/h5-6,9-10,16H,2-4,7-8H2,1H3
InChIKeyZAGVBUMSXOYJDR-UHFFFAOYSA-N
XLogP1.35
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.35
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-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699
2-(N-cyclohexyl-4-iodo-2-nitroanilino)ethanol
CID 66080534
N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline
CID 75399270
2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
CID 61426082
1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol
CID 102864279
2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol
CID 115658395
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol
CID 102675216
2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol
CID 116739642
2-(4-chloro-N-cyclopentyl-5-fluoro-2-nitroanilino)ethanol
CID 66079579

Frequently Asked Questions

What is the IUPAC name of 2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol?
The IUPAC name of 2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol (CID 102675195) is 2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol.
What is the SMILES notation for 2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol?
The canonical SMILES for 2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol is CS(=O)(=O)c1ccc(N(CCO)C2CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol?
The InChIKey is ZAGVBUMSXOYJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(19,20)11-5-6-12(13(9-11)15(17)18)14(7-8-16)10-3-2-4-10/h5-6,9-10,16H,2-4,7-8H2,1H3.
What are the key properties of 2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol?
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol has a molecular weight of 314.36 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol is sourced from PubChem (CID 102675195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).