2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide

C16H18N4O5S — CID 9188395

IUPAC2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide
SMILESCNS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1
InChIInChI=1S/C16H18N4O5S/c1-17-26(24,25)13-7-4-11(5-8-13)18-16(21)14-10-12(20(22)23)6-9-15(14)19(2)3/h4-10,17H,1-3H3,(H,18,21)
InChIKeyCWKYTUNWXKJBFD-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.82
Rot. Bonds6

About 2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide

2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide (PubChem CID 9188395) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide
PubChem CID9188395
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide
SMILESCNS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1
InChIInChI=1S/C16H18N4O5S/c1-17-26(24,25)13-7-4-11(5-8-13)18-16(21)14-10-12(20(22)23)6-9-15(14)19(2)3/h4-10,17H,1-3H3,(H,18,21)
InChIKeyCWKYTUNWXKJBFD-UHFFFAOYSA-N
XLogP1.82
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.82
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)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 9188138
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 55341891
2-(dimethylamino)-N-(4-methyl-3-nitrophenyl)-5-nitrobenzamide
CID 43012608
2-(dimethylamino)-N-naphthalen-2-yl-5-nitrobenzamide
CID 8762252
N-[4-(diethylcarbamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 7551785
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 26521170
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
N-[3-[[2-(dimethylamino)-5-nitrobenzoyl]amino]phenyl]pyridine-4-carboxamide
CID 39677239
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide
CID 60553619

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide?
The IUPAC name of 2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide (CID 9188395) is 2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide?
The canonical SMILES for 2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide is CNS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide?
The InChIKey is CWKYTUNWXKJBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-17-26(24,25)13-7-4-11(5-8-13)18-16(21)14-10-12(20(22)23)6-9-15(14)19(2)3/h4-10,17H,1-3H3,(H,18,21).
What are the key properties of 2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide?
2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide has a molecular weight of 378.41 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide is sourced from PubChem (CID 9188395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).