N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide

C21H17ClN2O5S — CID 19211254

IUPACN-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide
SMILESCc1cccc(N(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H17ClN2O5S/c1-14-7-6-10-19(15(14)2)23(30(28,29)17-8-4-3-5-9-17)21(25)16-11-12-18(22)20(13-16)24(26)27/h3-13H,1-2H3
InChIKeyJOGGOBLKXLHTCY-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.90
Rot. Bonds5

About N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide

N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide (PubChem CID 19211254) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide
PubChem CID19211254
Molecular FormulaC21H17ClN2O5S
Molecular Weight444.90 g/mol
Exact Mass444.05
IUPAC NameN-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide
SMILESCc1cccc(N(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H17ClN2O5S/c1-14-7-6-10-19(15(14)2)23(30(28,29)17-8-4-3-5-9-17)21(25)16-11-12-18(22)20(13-16)24(26)27/h3-13H,1-2H3
InChIKeyJOGGOBLKXLHTCY-UHFFFAOYSA-N
XLogP4.90
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.90
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)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 19219288
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3-methylbenzamide
CID 19210967
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-methylbenzamide
CID 19210991
N-(benzenesulfonyl)-2-chloro-N-(2,3-dimethylphenyl)benzamide
CID 19210697
N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide
CID 19211641
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 19211337
N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide
CID 19210750
1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide
CID 87183025
N'-(benzenesulfonyl)-4-chloro-3-nitrobenzohydrazide
CID 3409040
N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19210790
N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide
CID 19211347
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide?
The IUPAC name of N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide (CID 19211254) is N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide?
The canonical SMILES for N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide is Cc1cccc(N(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide?
The InChIKey is JOGGOBLKXLHTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c1-14-7-6-10-19(15(14)2)23(30(28,29)17-8-4-3-5-9-17)21(25)16-11-12-18(22)20(13-16)24(26)27/h3-13H,1-2H3.
What are the key properties of N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide?
N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide has a molecular weight of 444.90 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 19211254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).