2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide

C18H22N4O5S — CID 9188138

IUPAC2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1
InChIInChI=1S/C18H22N4O5S/c1-12(2)20-28(26,27)15-8-5-13(6-9-15)19-18(23)16-11-14(22(24)25)7-10-17(16)21(3)4/h5-12,20H,1-4H3,(H,19,23)
InChIKeyJJRXSYBQGRTYSM-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.60
Rot. Bonds7

About 2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide

2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide (PubChem CID 9188138) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
PubChem CID9188138
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1
InChIInChI=1S/C18H22N4O5S/c1-12(2)20-28(26,27)15-8-5-13(6-9-15)19-18(23)16-11-14(22(24)25)7-10-17(16)21(3)4/h5-12,20H,1-4H3,(H,19,23)
InChIKeyJJRXSYBQGRTYSM-UHFFFAOYSA-N
XLogP2.60
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide
CID 9188395
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 55341891
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
CID 1306199
2-(dimethylamino)-N-naphthalen-2-yl-5-nitrobenzamide
CID 8762252
2-(dimethylamino)-N-(4-methyl-3-nitrophenyl)-5-nitrobenzamide
CID 43012608
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 26521170
N-[4-(diethylcarbamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 7551785
2-chloro-4-[[2-(dimethylamino)-5-nitrobenzoyl]amino]benzamide
CID 55611030
N-[3-(butylsulfamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 36672196
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
CID 18098111
2-(dimethylamino)-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9277234
N-[3-[[2-(dimethylamino)-5-nitrobenzoyl]amino]phenyl]pyridine-4-carboxamide
CID 39677239

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide (CID 9188138) is 2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide is CC(C)NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide?
The InChIKey is JJRXSYBQGRTYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-12(2)20-28(26,27)15-8-5-13(6-9-15)19-18(23)16-11-14(22(24)25)7-10-17(16)21(3)4/h5-12,20H,1-4H3,(H,19,23).
What are the key properties of 2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide?
2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide has a molecular weight of 406.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 9188138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).