N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide

C22H20N2O5S — CID 19219288

IUPACN-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide
SMILESCc1cccc(N(C(=O)c2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C22H20N2O5S/c1-15-9-7-13-20(16(15)2)23(30(28,29)18-10-5-4-6-11-18)22(25)19-12-8-14-21(17(19)3)24(26)27/h4-14H,1-3H3
InChIKeyFLXSOWVVHUMHSE-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.56
Rot. Bonds5

About N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide

N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide (PubChem CID 19219288) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide
PubChem CID19219288
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC NameN-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide
SMILESCc1cccc(N(C(=O)c2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C22H20N2O5S/c1-15-9-7-13-20(16(15)2)23(30(28,29)18-10-5-4-6-11-18)22(25)19-12-8-14-21(17(19)3)24(26)27/h4-14H,1-3H3
InChIKeyFLXSOWVVHUMHSE-UHFFFAOYSA-N
XLogP4.56
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.56
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

N-(benzenesulfonyl)-2-chloro-N-(2,3-dimethylphenyl)benzamide
CID 19210697
N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide
CID 19210750
N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide
CID 19211254
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-(2-phenylethyl)benzamide
CID 19210212
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-methylbenzamide
CID 19210991
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3-methylbenzamide
CID 19210967
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-2-methyl-3-nitrobenzamide
CID 19219283
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-2-nitrobenzamide
CID 19211584
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3-phenylpropanamide
CID 19210498
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
N-methyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 13047995

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide (CID 19219288) is N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide is Cc1cccc(N(C(=O)c2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide?
The InChIKey is FLXSOWVVHUMHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-15-9-7-13-20(16(15)2)23(30(28,29)18-10-5-4-6-11-18)22(25)19-12-8-14-21(17(19)3)24(26)27/h4-14H,1-3H3.
What are the key properties of N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide?
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide has a molecular weight of 424.48 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 19219288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).