2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide

C14H11ClN2O5S — CID 39753595

IUPAC2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H11ClN2O5S/c1-23(21,22)11-6-7-13(15)12(8-11)14(18)16-9-2-4-10(5-3-9)17(19)20/h2-8H,1H3,(H,16,18)
InChIKeyJUNYLBXZAJSCHN-UHFFFAOYSA-N
MW354.77 g/mol
LogP2.90
Rot. Bonds4

About 2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide

2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide (PubChem CID 39753595) has the molecular formula C14H11ClN2O5S and a molecular weight of 354.77 g/mol. Its IUPAC name is 2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide
PubChem CID39753595
Molecular FormulaC14H11ClN2O5S
Molecular Weight354.77 g/mol
Exact Mass354.01
IUPAC Name2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H11ClN2O5S/c1-23(21,22)11-6-7-13(15)12(8-11)14(18)16-9-2-4-10(5-3-9)17(19)20/h2-8H,1H3,(H,16,18)
InChIKeyJUNYLBXZAJSCHN-UHFFFAOYSA-N
XLogP2.90
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
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

2-chloro-N-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 7899858
2-chloro-N-(4-cyanophenyl)-5-methylsulfonylbenzamide
CID 26289868
2-chloro-N-(2-fluoro-5-methylsulfonylphenyl)-5-nitrobenzamide
CID 31929454
2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide
CID 107021766
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
2,4-dichloro-5-fluoro-N-(4-nitrophenyl)benzamide
CID 51204698
2-chloro-5-methylsulfonyl-N-[3-(phenylcarbamoylamino)phenyl]benzamide
CID 30753430
2-chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 1350235
2-chloro-N-(2-methyl-3-nitrophenyl)-5-methylsulfonylbenzamide
CID 43012309
2-chloro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrobenzamide
CID 26862516
2-chloro-N-[4-(2-chlorophenoxy)phenyl]-5-methylsulfonylbenzamide
CID 34168356
2-chloro-5-methylsulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 78769975

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide?
The IUPAC name of 2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide (CID 39753595) is 2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide.
What is the SMILES notation for 2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide?
The canonical SMILES for 2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide is CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide?
The InChIKey is JUNYLBXZAJSCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O5S/c1-23(21,22)11-6-7-13(15)12(8-11)14(18)16-9-2-4-10(5-3-9)17(19)20/h2-8H,1H3,(H,16,18).
What are the key properties of 2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide?
2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide has a molecular weight of 354.77 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide is sourced from PubChem (CID 39753595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).