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

C18H20N4O6S — CID 2672826

IUPACN-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N4O6S/c1-21(2)29(27,28)16-9-5-14(6-10-16)20-17(23)11-12-19-18(24)13-3-7-15(8-4-13)22(25)26/h3-10H,11-12H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyBWDNFLVFGUDIKE-UHFFFAOYSA-N
MW420.45 g/mol
LogP1.60
Rot. Bonds8

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

N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 2672826) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide
PubChem CID2672826
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC NameN-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N4O6S/c1-21(2)29(27,28)16-9-5-14(6-10-16)20-17(23)11-12-19-18(24)13-3-7-15(8-4-13)22(25)26/h3-10H,11-12H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyBWDNFLVFGUDIKE-UHFFFAOYSA-N
XLogP1.60
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 51.60
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

3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide
CID 1341463
4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 3476048
N-butyl-4-[(phenylsulfonyl)amino]benzamide
CID 2224401
(E)-2-cyano-3-(4-nitrophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 5765787
4-[[4-(sulfamoylamino)phenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 60201578
N-[4-[(2R)-2-(hydroxycarbamoyl)cyclopentyl]sulfonylphenyl]-4-nitrobenzamide
CID 155547834
(2R)-N-hydroxy-1-[4-[(4-nitrobenzoyl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide
CID 162676069
3-[[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 168278371
4-[[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 168283940
4-(Benzenesulfonyl-methyl-amino)-N-cyclopentyl-benzamide
CID 1106330
N-{3-nitrophenyl}-3-[(4-methyl-1-piperazinyl)sulfonyl]benzamide
CID 1216483
N-Allyl-4-(benzyl-methanesulfonyl-amino)-benzamide
CID 2260550

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide (CID 2672826) is N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide is CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is BWDNFLVFGUDIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-21(2)29(27,28)16-9-5-14(6-10-16)20-17(23)11-12-19-18(24)13-3-7-15(8-4-13)22(25)26/h3-10H,11-12H2,1-2H3,(H,19,24)(H,20,23).
What are the key properties of N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 420.45 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 2672826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).