3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline

C12H17N3O5S — CID 62146105

IUPAC3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
SMILESCCC1CN(S(=O)(=O)c2cc(N)ccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C12H17N3O5S/c1-2-10-8-14(5-6-20-10)21(18,19)12-7-9(13)3-4-11(12)15(16)17/h3-4,7,10H,2,5-6,8,13H2,1H3
InChIKeyJMGHLDZGZRGPRH-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.98
Rot. Bonds4

About 3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline

3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline (PubChem CID 62146105) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline.

Molecular Properties

Compound Name3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
PubChem CID62146105
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
SMILESCCC1CN(S(=O)(=O)c2cc(N)ccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C12H17N3O5S/c1-2-10-8-14(5-6-20-10)21(18,19)12-7-9(13)3-4-11(12)15(16)17/h3-4,7,10H,2,5-6,8,13H2,1H3
InChIKeyJMGHLDZGZRGPRH-UHFFFAOYSA-N
XLogP0.98
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline 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

[4-(4-amino-2-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81213005
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
CID 82846633
3-(2-ethylmorpholin-4-yl)sulfonylaniline
CID 43562350
[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine
CID 114398346
4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62152076
4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one
CID 63602666
[4-(4-fluoro-2-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81208677
3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
CID 43421826
[4-(2-ethylmorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol
CID 79187593
[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81208390
4-(4-bromo-3-fluorophenyl)sulfonyl-2-ethylmorpholine
CID 113242547
[4-(4-amino-2-chlorophenyl)sulfonylmorpholin-2-yl]methanol
CID 81206052

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline?
The IUPAC name of 3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline (CID 62146105) is 3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline.
What is the SMILES notation for 3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline?
The canonical SMILES for 3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline is CCC1CN(S(=O)(=O)c2cc(N)ccc2[N+](=O)[O-])CCO1.
What is the InChIKey of 3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline?
The InChIKey is JMGHLDZGZRGPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-2-10-8-14(5-6-20-10)21(18,19)12-7-9(13)3-4-11(12)15(16)17/h3-4,7,10H,2,5-6,8,13H2,1H3.
What are the key properties of 3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline?
3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline has a molecular weight of 315.35 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline is sourced from PubChem (CID 62146105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).