2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide

C17H19N3O5S — CID 60553619

IUPAC2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H19N3O5S/c1-19(2)16-9-6-13(20(22)23)10-15(16)17(21)18-11-12-4-7-14(8-5-12)26(3,24)25/h4-10H,11H2,1-3H3,(H,18,21)
InChIKeyDBXXNWKUISRCIW-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.99
Rot. Bonds6

About 2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide

2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide (PubChem CID 60553619) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide
PubChem CID60553619
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H19N3O5S/c1-19(2)16-9-6-13(20(22)23)10-15(16)17(21)18-11-12-4-7-14(8-5-12)26(3,24)25/h4-10H,11H2,1-3H3,(H,18,21)
InChIKeyDBXXNWKUISRCIW-UHFFFAOYSA-N
XLogP1.99
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
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-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9317650
2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
CID 34487244
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384
2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 47099164
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
2-(dimethylamino)-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 9206110
5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide
CID 42747594
2-(dimethylamino)-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9277234
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide
CID 9188395
2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 55396241

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide (CID 60553619) is 2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide?
The InChIKey is DBXXNWKUISRCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-19(2)16-9-6-13(20(22)23)10-15(16)17(21)18-11-12-4-7-14(8-5-12)26(3,24)25/h4-10H,11H2,1-3H3,(H,18,21).
What are the key properties of 2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide?
2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide has a molecular weight of 377.42 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 60553619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).