[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C22H25N3O7S — CID 30425129

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O7S/c1-15-9-11-24(12-10-15)33(30,31)19-7-4-17(5-8-19)22(27)32-14-21(26)23-18-6-3-16(2)20(13-18)25(28)29/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,26)
InChIKeyULYBOBUJVCKBQF-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.12
Rot. Bonds7

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 30425129) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID30425129
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O7S/c1-15-9-11-24(12-10-15)33(30,31)19-7-4-17(5-8-19)22(27)32-14-21(26)23-18-6-3-16(2)20(13-18)25(28)29/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,26)
InChIKeyULYBOBUJVCKBQF-UHFFFAOYSA-N
XLogP3.12
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.12
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-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 42962839
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 55314449
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30478014
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30656702
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43029839
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitrophenoxy)acetamide
CID 4931080
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 5159053
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30558416

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 30425129) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is ULYBOBUJVCKBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-15-9-11-24(12-10-15)33(30,31)19-7-4-17(5-8-19)22(27)32-14-21(26)23-18-6-3-16(2)20(13-18)25(28)29/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,26).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 475.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 30425129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).