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

C24H23Cl2N5O4S — CID 71451304

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
SMILESCCNCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H23Cl2N5O4S/c1-3-27-14-22(32)31-36(2,35)18-8-4-15(5-9-18)23(33)29-20-10-6-16(25)12-19(20)24(34)30-21-11-7-17(26)13-28-21/h4-13,27H,3,14H2,1-2H3,(H,29,33)(H,28,30,34)
InChIKeyPJKNMHDTBXESRM-UHFFFAOYSA-N
MW548.45 g/mol
LogP4.49
Rot. Bonds8

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

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide (PubChem CID 71451304) 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-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
PubChem CID71451304
Molecular FormulaC24H23Cl2N5O4S
Molecular Weight548.45 g/mol
Exact Mass547.08
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
SMILESCCNCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H23Cl2N5O4S/c1-3-27-14-22(32)31-36(2,35)18-8-4-15(5-9-18)23(33)29-20-10-6-16(25)12-19(20)24(34)30-21-11-7-17(26)13-28-21/h4-13,27H,3,14H2,1-2H3,(H,29,33)(H,28,30,34)
InChIKeyPJKNMHDTBXESRM-UHFFFAOYSA-N
XLogP4.49
TPSA129.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 54.49
H-Bond Donors ≤ 53
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-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide (CID 71451304) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide is CCNCC(=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-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide?
The InChIKey is PJKNMHDTBXESRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O4S/c1-3-27-14-22(32)31-36(2,35)18-8-4-15(5-9-18)23(33)29-20-10-6-16(25)12-19(20)24(34)30-21-11-7-17(26)13-28-21/h4-13,27H,3,14H2,1-2H3,(H,29,33)(H,28,30,34).
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide has a molecular weight of 548.45 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 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-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide is sourced from PubChem (CID 71451304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).