5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide

C24H23Cl2N5O4S — CID 25268815

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
SMILESCN(C)CC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H23Cl2N5O4S/c1-31(2)14-22(32)30-36(3,35)18-8-4-15(5-9-18)23(33)28-20-10-6-16(25)12-19(20)24(34)29-21-11-7-17(26)13-27-21/h4-13H,14H2,1-3H3,(H,28,33)(H,27,29,34)
InChIKeyZNTQTNWJBVNPNS-UHFFFAOYSA-N
MW548.45 g/mol
LogP4.44
Rot. Bonds7

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide (PubChem CID 25268815) has the molecular formula C24H23Cl2N5O4S and a molecular weight of 548.45 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
PubChem CID25268815
Molecular FormulaC24H23Cl2N5O4S
Molecular Weight548.45 g/mol
Exact Mass547.08
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
SMILESCN(C)CC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H23Cl2N5O4S/c1-31(2)14-22(32)30-36(3,35)18-8-4-15(5-9-18)23(33)28-20-10-6-16(25)12-19(20)24(34)29-21-11-7-17(26)13-27-21/h4-13H,14H2,1-3H3,(H,28,33)(H,27,29,34)
InChIKeyZNTQTNWJBVNPNS-UHFFFAOYSA-N
XLogP4.44
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 54.44
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-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide (CID 25268815) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide is CN(C)CC(=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-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide?
The InChIKey is ZNTQTNWJBVNPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O4S/c1-31(2)14-22(32)30-36(3,35)18-8-4-15(5-9-18)23(33)28-20-10-6-16(25)12-19(20)24(34)29-21-11-7-17(26)13-27-21/h4-13H,14H2,1-3H3,(H,28,33)(H,27,29,34).
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide has a molecular weight of 548.45 g/mol, XLogP of 4.44, 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-[N-[2-(dimethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide is sourced from PubChem (CID 25268815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).