[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate

C24H30N4O7S — CID 3902679

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H30N4O7S/c1-3-27(4-2)36(33,34)20-11-9-19(10-12-20)25-23(29)17-35-24(30)18-8-13-21(22(16-18)28(31)32)26-14-6-5-7-15-26/h8-13,16H,3-7,14-15,17H2,1-2H3,(H,25,29)
InChIKeyRDXCNWDVHRDJFH-UHFFFAOYSA-N
MW518.59 g/mol
LogP3.41
Rot. Bonds10

About [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 3902679) has the molecular formula C24H30N4O7S and a molecular weight of 518.59 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID3902679
Molecular FormulaC24H30N4O7S
Molecular Weight518.59 g/mol
Exact Mass518.18
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H30N4O7S/c1-3-27(4-2)36(33,34)20-11-9-19(10-12-20)25-23(29)17-35-24(30)18-8-13-21(22(16-18)28(31)32)26-14-6-5-7-15-26/h8-13,16H,3-7,14-15,17H2,1-2H3,(H,25,29)
InChIKeyRDXCNWDVHRDJFH-UHFFFAOYSA-N
XLogP3.41
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857955
[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784558
[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857871
[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858041
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857880
[2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 42970270
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781958

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate (CID 3902679) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is RDXCNWDVHRDJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O7S/c1-3-27(4-2)36(33,34)20-11-9-19(10-12-20)25-23(29)17-35-24(30)18-8-13-21(22(16-18)28(31)32)26-14-6-5-7-15-26/h8-13,16H,3-7,14-15,17H2,1-2H3,(H,25,29).
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 518.59 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 3902679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).