2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone

C19H21N3O6S — CID 110824277

IUPAC2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
SMILESCc1cc([N+](=O)[O-])ccc1NCC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H21N3O6S/c1-14-12-16(22(24)25)4-7-18(14)20-13-19(23)15-2-5-17(6-3-15)29(26,27)21-8-10-28-11-9-21/h2-7,12,20H,8-11,13H2,1H3
InChIKeyJBQTYVONPVUCFI-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.22
Rot. Bonds7

About 2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone

2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone (PubChem CID 110824277) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
PubChem CID110824277
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
SMILESCc1cc([N+](=O)[O-])ccc1NCC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H21N3O6S/c1-14-12-16(22(24)25)4-7-18(14)20-13-19(23)15-2-5-17(6-3-15)29(26,27)21-8-10-28-11-9-21/h2-7,12,20H,8-11,13H2,1H3
InChIKeyJBQTYVONPVUCFI-UHFFFAOYSA-N
XLogP2.22
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110828147
2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824167
1-(3-fluoro-4-methylphenyl)-2-(4-morpholin-4-ylsulfonylanilino)ethanone
CID 110830447
1-(4-morpholin-4-ylsulfonylphenyl)-2-(4-piperidin-1-ylsulfonylanilino)ethanone
CID 110828401
3-methyl-4-[[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 55989215
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone
CID 110824165
1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110824776
2-(2,6-dimethylanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824761
2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828011
methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate
CID 118538510
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316026

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone (CID 110824277) is 2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone is Cc1cc([N+](=O)[O-])ccc1NCC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
The InChIKey is JBQTYVONPVUCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-14-12-16(22(24)25)4-7-18(14)20-13-19(23)15-2-5-17(6-3-15)29(26,27)21-8-10-28-11-9-21/h2-7,12,20H,8-11,13H2,1H3.
What are the key properties of 2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone has a molecular weight of 419.46 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110824277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).