2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide

C21H26ClN3O5S — CID 2188356

IUPAC2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C21H26ClN3O5S/c1-3-5-13-24(14-6-4-2)31(29,30)18-10-7-16(8-11-18)23-21(26)19-12-9-17(25(27)28)15-20(19)22/h7-12,15H,3-6,13-14H2,1-2H3,(H,23,26)
InChIKeyYHGHJRWUQFCUHL-UHFFFAOYSA-N
MW467.98 g/mol
LogP5.09
Rot. Bonds11

About 2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide

2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide (PubChem CID 2188356) has the molecular formula C21H26ClN3O5S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide
PubChem CID2188356
Molecular FormulaC21H26ClN3O5S
Molecular Weight467.98 g/mol
Exact Mass467.13
IUPAC Name2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C21H26ClN3O5S/c1-3-5-13-24(14-6-4-2)31(29,30)18-10-7-16(8-11-18)23-21(26)19-12-9-17(25(27)28)15-20(19)22/h7-12,15H,3-6,13-14H2,1-2H3,(H,23,26)
InChIKeyYHGHJRWUQFCUHL-UHFFFAOYSA-N
XLogP5.09
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(Z)-N-(3-(4-aminosulfonylphenyl)-4-methylthiazol-2(3H)-ylidene)-2-chloro-4-nitrobenzamide (3i)
CID 118987404
4-[(2E)-2-[2-(2-chloro-4-nitrophenyl)-2-oxoethylidene]-5-oxopyrrolidin-1-yl]benzenesulfonamide
CID 156018229
2-chloro-N-(4-chlorophenyl)sulfonyl-4-nitrobenzamide
CID 11239299
N-[[2-chloro-4-(methanesulfonamido)phenyl]methyl]-4-(dimethylamino)benzamide
CID 146649767
2-chloro-N-(3-methylphenyl)-4-nitrobenzamide
CID 710885
2-chloro-N-(3-chloro-4-methylphenyl)-4-nitrobenzamide
CID 710878
2-chloro-N-[4-(dimethylamino)phenyl]-4-nitrobenzamide
CID 723751
N-{4-[acetyl(methyl)amino]phenyl}-2-chloro-4-nitrobenzamide
CID 885237
4-Nitro-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-benzamide
CID 1011654
2-chloro-4-nitro-N-[4-(pyrrolidin-1-yl)phenyl]benzamide
CID 1121744
2-chloro-4,5-difluoro-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamide
CID 1253291
2-chloro-N-[3-(isobutyrylamino)phenyl]-4-nitrobenzamide
CID 1307626

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide (CID 2188356) is 2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide?
The InChIKey is YHGHJRWUQFCUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5S/c1-3-5-13-24(14-6-4-2)31(29,30)18-10-7-16(8-11-18)23-21(26)19-12-9-17(25(27)28)15-20(19)22/h7-12,15H,3-6,13-14H2,1-2H3,(H,23,26).
What are the key properties of 2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide?
2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide has a molecular weight of 467.98 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(dibutylsulfamoyl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 2188356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).