5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide

C27H27Cl2N5O4S — CID 25269527

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide
SMILESCS(=O)(=NC(=O)CN1CCCCC1)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C27H27Cl2N5O4S/c1-39(38,33-25(35)17-34-13-3-2-4-14-34)21-9-5-18(6-10-21)26(36)31-23-11-7-19(28)15-22(23)27(37)32-24-12-8-20(29)16-30-24/h5-12,15-16H,2-4,13-14,17H2,1H3,(H,31,36)(H,30,32,37)
InChIKeyPTOXJJSDKIGELS-UHFFFAOYSA-N
MW588.52 g/mol
LogP5.36
Rot. Bonds7

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide (PubChem CID 25269527) has the molecular formula C27H27Cl2N5O4S and a molecular weight of 588.52 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide
PubChem CID25269527
Molecular FormulaC27H27Cl2N5O4S
Molecular Weight588.52 g/mol
Exact Mass587.12
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide
SMILESCS(=O)(=NC(=O)CN1CCCCC1)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C27H27Cl2N5O4S/c1-39(38,33-25(35)17-34-13-3-2-4-14-34)21-9-5-18(6-10-21)26(36)31-23-11-7-19(28)15-22(23)27(37)32-24-12-8-20(29)16-30-24/h5-12,15-16H,2-4,13-14,17H2,1H3,(H,31,36)(H,30,32,37)
InChIKeyPTOXJJSDKIGELS-UHFFFAOYSA-N
XLogP5.36
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.52
LogP ≤ 55.36
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-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide (CID 25269527) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide is CS(=O)(=NC(=O)CN1CCCCC1)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-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide?
The InChIKey is PTOXJJSDKIGELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O4S/c1-39(38,33-25(35)17-34-13-3-2-4-14-34)21-9-5-18(6-10-21)26(36)31-23-11-7-19(28)15-22(23)27(37)32-24-12-8-20(29)16-30-24/h5-12,15-16H,2-4,13-14,17H2,1H3,(H,31,36)(H,30,32,37).
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide has a molecular weight of 588.52 g/mol, XLogP of 5.36, 7 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-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide is sourced from PubChem (CID 25269527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).