N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide

C19H22N2O5S — CID 3594853

IUPACN,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)Cc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O5S/c1-4-20(5-2)19(22)16-10-11-18(17(12-16)21(23)24)27(25,26)13-15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3
InChIKeyOFYNLNFSZGQUGO-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.36
Rot. Bonds7

About N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide

N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide (PubChem CID 3594853) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide
PubChem CID3594853
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)Cc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O5S/c1-4-20(5-2)19(22)16-10-11-18(17(12-16)21(23)24)27(25,26)13-15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3
InChIKeyOFYNLNFSZGQUGO-UHFFFAOYSA-N
XLogP3.36
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
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

3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728
3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid
CID 119191122
N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 19211346
N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide
CID 71717778
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396
N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 79380403
N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 47796734
4-chloro-N,N-diethyl-3-nitro-5-sulfamoylbenzamide
CID 65373222
ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate
CID 22181355
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide
CID 71897771
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 1052547

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide?
The IUPAC name of N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide (CID 3594853) is N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide.
What is the SMILES notation for N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide?
The canonical SMILES for N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide is CCN(CC)C(=O)c1ccc(S(=O)(=O)Cc2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide?
The InChIKey is OFYNLNFSZGQUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-4-20(5-2)19(22)16-10-11-18(17(12-16)21(23)24)27(25,26)13-15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3.
What are the key properties of N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide?
N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide has a molecular weight of 390.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide is sourced from PubChem (CID 3594853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).