N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide

C20H24N4O6S — CID 4850051

IUPACN-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H24N4O6S/c1-3-23(4-2)31(29,30)18-7-5-6-16(14-18)22-19(25)12-13-21-20(26)15-8-10-17(11-9-15)24(27)28/h5-11,14H,3-4,12-13H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyVLXPKDKGHFLYON-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.38
Rot. Bonds10

About N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide

N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 4850051) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide
PubChem CID4850051
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC NameN-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H24N4O6S/c1-3-23(4-2)31(29,30)18-7-5-6-16(14-18)22-19(25)12-13-21-20(26)15-8-10-17(11-9-15)24(27)28/h5-11,14H,3-4,12-13H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyVLXPKDKGHFLYON-UHFFFAOYSA-N
XLogP2.38
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-tert-butyl-N-[3-[3-(dimethylsulfamoyl)anilino]-3-oxopropyl]benzamide
CID 26654085
4-(diethylsulfamoyl)-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 9341770
N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2665844
N-[2-(3-cyanoanilino)-2-oxoethyl]-4-(diethylsulfamoyl)benzamide
CID 9245668
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
4-acetamido-N-[3-(diethylsulfamoyl)phenyl]benzamide
CID 7760016
N-[3-(dimethylsulfamoyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 26289356
N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2674902
N-[3-(diethylsulfamoyl)phenyl]-5-nitrofuran-2-carboxamide
CID 8883872
3-(diethylsulfamoyl)-N-propylbenzamide
CID 2709423
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
N-[3-(4-morpholin-4-ylsulfonylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 24981162

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide (CID 4850051) is N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide is CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is VLXPKDKGHFLYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-3-23(4-2)31(29,30)18-7-5-6-16(14-18)22-19(25)12-13-21-20(26)15-8-10-17(11-9-15)24(27)28/h5-11,14H,3-4,12-13H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 448.50 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 4850051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).