N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide

C18H19N3O6S — CID 8965565

IUPACN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O6S/c1-19-17(22)13-6-4-12(5-7-13)11-20(2)18(23)14-8-9-16(28(3,26)27)15(10-14)21(24)25/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyXFYJEMBKYDSQRK-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.63
Rot. Bonds6

About N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide

N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 8965565) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide
PubChem CID8965565
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O6S/c1-19-17(22)13-6-4-12(5-7-13)11-20(2)18(23)14-8-9-16(28(3,26)27)15(10-14)21(24)25/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyXFYJEMBKYDSQRK-UHFFFAOYSA-N
XLogP1.63
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
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

N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide
CID 8964575
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26722166
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(methylsulfonylmethyl)benzamide
CID 8967371
N-methyl-4-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide
CID 26541999
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 9441312
N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 71719600
4-[[[4-[ethyl(methyl)amino]benzoyl]-methylamino]methyl]-N-methylbenzamide
CID 51094891
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]naphthalene-2-carboxamide
CID 8964487
4-methoxy-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(methylsulfamoyl)benzamide
CID 8966511
N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 78770425
N,4-dimethyl-3,5-dinitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31184802

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide (CID 8965565) is N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide is CNC(=O)c1ccc(CN(C)C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is XFYJEMBKYDSQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-19-17(22)13-6-4-12(5-7-13)11-20(2)18(23)14-8-9-16(28(3,26)27)15(10-14)21(24)25/h4-10H,11H2,1-3H3,(H,19,22).
What are the key properties of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide?
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 405.43 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 8965565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).