5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide

C21H18Cl2N4O5S2 — CID 25267749

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide
SMILESCS(=O)(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H18Cl2N4O5S2/c1-33(30,27-34(2,31)32)16-7-3-13(4-8-16)20(28)25-18-9-5-14(22)11-17(18)21(29)26-19-10-6-15(23)12-24-19/h3-12H,1-2H3,(H,25,28)(H,24,26,29)
InChIKeyNURCGXKPORCHFY-UHFFFAOYSA-N
MW541.44 g/mol
LogP4.31
Rot. Bonds6

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide (PubChem CID 25267749) has the molecular formula C21H18Cl2N4O5S2 and a molecular weight of 541.44 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide
PubChem CID25267749
Molecular FormulaC21H18Cl2N4O5S2
Molecular Weight541.44 g/mol
Exact Mass540.01
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide
SMILESCS(=O)(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H18Cl2N4O5S2/c1-33(30,27-34(2,31)32)16-7-3-13(4-8-16)20(28)25-18-9-5-14(22)11-17(18)21(29)26-19-10-6-15(23)12-24-19/h3-12H,1-2H3,(H,25,28)(H,24,26,29)
InChIKeyNURCGXKPORCHFY-UHFFFAOYSA-N
XLogP4.31
TPSA134.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide (CID 25267749) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide is CS(=O)(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide?
The InChIKey is NURCGXKPORCHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O5S2/c1-33(30,27-34(2,31)32)16-7-3-13(4-8-16)20(28)25-18-9-5-14(22)11-17(18)21(29)26-19-10-6-15(23)12-24-19/h3-12H,1-2H3,(H,25,28)(H,24,26,29).
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide has a molecular weight of 541.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 25267749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).