2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol

C12H16N2O5S — CID 115658395

IUPAC2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol
SMILESC=CCN(CCO)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-3-6-13(7-8-15)11-5-4-10(20(2,18)19)9-12(11)14(16)17/h3-5,9,15H,1,6-8H2,2H3
InChIKeyYUEABGAJWJCLEK-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.98
Rot. Bonds7

About 2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol

2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol (PubChem CID 115658395) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol.

Molecular Properties

Compound Name2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol
PubChem CID115658395
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol
SMILESC=CCN(CCO)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-3-6-13(7-8-15)11-5-4-10(20(2,18)19)9-12(11)14(16)17/h3-5,9,15H,1,6-8H2,2H3
InChIKeyYUEABGAJWJCLEK-UHFFFAOYSA-N
XLogP0.98
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
CID 61426082
2-(4-fluoro-2-nitro-N-prop-2-enylanilino)ethanol
CID 71995986
N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline
CID 75399270
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide
CID 141410807
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol
CID 106750095
4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 56806804
4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid
CID 103339112
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
3-(2-nitro-N-prop-2-enylanilino)propanoic acid
CID 121010017
4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 115754668
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol?
The IUPAC name of 2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol (CID 115658395) is 2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol.
What is the SMILES notation for 2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol?
The canonical SMILES for 2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol is C=CCN(CCO)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol?
The InChIKey is YUEABGAJWJCLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-3-6-13(7-8-15)11-5-4-10(20(2,18)19)9-12(11)14(16)17/h3-5,9,15H,1,6-8H2,2H3.
What are the key properties of 2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol?
2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol has a molecular weight of 300.34 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol is sourced from PubChem (CID 115658395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).