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

C12H17N3O5S — CID 62146845

IUPAC2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
SMILESCCC1COCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H17N3O5S/c1-2-9-8-20-6-5-14(9)21(18,19)12-7-10(15(16)17)3-4-11(12)13/h3-4,7,9H,2,5-6,8,13H2,1H3
InChIKeyKISXZRGQPZZNHM-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.98
Rot. Bonds4

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

2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline (PubChem CID 62146845) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline.

Molecular Properties

Compound Name2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
PubChem CID62146845
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
SMILESCCC1COCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H17N3O5S/c1-2-9-8-20-6-5-14(9)21(18,19)12-7-10(15(16)17)3-4-11(12)13/h3-4,7,9H,2,5-6,8,13H2,1H3
InChIKeyKISXZRGQPZZNHM-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'}

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Related Compounds

5-bromo-2-(3-ethylmorpholin-4-yl)sulfonylaniline
CID 43611692
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol
CID 62153620
4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine
CID 43429161
5-(3-ethylmorpholin-4-yl)sulfonyl-4-methoxy-2-methylaniline
CID 79961883
4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine
CID 43613129
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine
CID 65480190
4-chloro-2-(3-methylmorpholin-4-yl)sulfonylaniline
CID 54888902
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol
CID 62163311
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid
CID 63743985
[3-(3-ethylmorpholin-4-yl)sulfonyl-2-pyridinyl]hydrazine
CID 43613582

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline?
The IUPAC name of 2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline (CID 62146845) is 2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline.
What is the SMILES notation for 2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline?
The canonical SMILES for 2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline is CCC1COCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline?
The InChIKey is KISXZRGQPZZNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-2-9-8-20-6-5-14(9)21(18,19)12-7-10(15(16)17)3-4-11(12)13/h3-4,7,9H,2,5-6,8,13H2,1H3.
What are the key properties of 2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline?
2-(3-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 2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline is sourced from PubChem (CID 62146845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).