2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol

C12H18N2O5S — CID 61426082

IUPAC2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
SMILESCCCN(CCO)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-3-6-13(7-8-15)11-5-4-10(20(2,18)19)9-12(11)14(16)17/h4-5,9,15H,3,6-8H2,1-2H3
InChIKeyRNDKMMXMALEJAH-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.21
Rot. Bonds7

About 2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol

2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol (PubChem CID 61426082) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol.

Molecular Properties

Compound Name2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
PubChem CID61426082
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
SMILESCCCN(CCO)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-3-6-13(7-8-15)11-5-4-10(20(2,18)19)9-12(11)14(16)17/h4-5,9,15H,3,6-8H2,1-2H3
InChIKeyRNDKMMXMALEJAH-UHFFFAOYSA-N
XLogP1.21
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.21
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

4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 56806804
2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol
CID 115658395
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
2-(2-nitro-N-propylanilino)ethanol
CID 61426021
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide
CID 141410807
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
2-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol
CID 103142518
2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
CID 104699777
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
2-(4-methyl-3-nitro-N-propylanilino)ethanol
CID 62911117

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol?
The IUPAC name of 2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol (CID 61426082) is 2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol.
What is the SMILES notation for 2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol?
The canonical SMILES for 2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol is CCCN(CCO)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol?
The InChIKey is RNDKMMXMALEJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-3-6-13(7-8-15)11-5-4-10(20(2,18)19)9-12(11)14(16)17/h4-5,9,15H,3,6-8H2,1-2H3.
What are the key properties of 2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol?
2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol has a molecular weight of 302.35 g/mol, XLogP of 1.21, 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-propylanilino)ethanol is sourced from PubChem (CID 61426082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).