3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide

C21H18ClNO5S2 — CID 90342514

IUPAC3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Cc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H18ClNO5S2/c1-29(25,26)19-11-9-18(10-12-19)23-21(24)16-3-2-4-20(13-16)30(27,28)14-15-5-7-17(22)8-6-15/h2-13H,14H2,1H3,(H,23,24)
InChIKeyVTUIXSGLUKTMGO-UHFFFAOYSA-N
MW463.96 g/mol
LogP3.97
Rot. Bonds6

About 3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide

3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide (PubChem CID 90342514) has the molecular formula C21H18ClNO5S2 and a molecular weight of 463.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide
PubChem CID90342514
Molecular FormulaC21H18ClNO5S2
Molecular Weight463.96 g/mol
Exact Mass463.03
IUPAC Name3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Cc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H18ClNO5S2/c1-29(25,26)19-11-9-18(10-12-19)23-21(24)16-3-2-4-20(13-16)30(27,28)14-15-5-7-17(22)8-6-15/h2-13H,14H2,1H3,(H,23,24)
InChIKeyVTUIXSGLUKTMGO-UHFFFAOYSA-N
XLogP3.97
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide (CID 90342514) is 3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide is CS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Cc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide?
The InChIKey is VTUIXSGLUKTMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5S2/c1-29(25,26)19-11-9-18(10-12-19)23-21(24)16-3-2-4-20(13-16)30(27,28)14-15-5-7-17(22)8-6-15/h2-13H,14H2,1H3,(H,23,24).
What are the key properties of 3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide?
3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide has a molecular weight of 463.96 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 90342514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).