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

C23H21Cl2N5O4S — CID 71458482

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide
SMILESCNCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H21Cl2N5O4S/c1-26-13-21(31)30-35(2,34)17-7-3-14(4-8-17)22(32)28-19-9-5-15(24)11-18(19)23(33)29-20-10-6-16(25)12-27-20/h3-12,26H,13H2,1-2H3,(H,28,32)(H,27,29,33)
InChIKeyMOECONVWXHYAIH-UHFFFAOYSA-N
MW534.43 g/mol
LogP4.10
Rot. Bonds7

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

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide (PubChem CID 71458482) has the molecular formula C23H21Cl2N5O4S and a molecular weight of 534.43 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide
PubChem CID71458482
Molecular FormulaC23H21Cl2N5O4S
Molecular Weight534.43 g/mol
Exact Mass533.07
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide
SMILESCNCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H21Cl2N5O4S/c1-26-13-21(31)30-35(2,34)17-7-3-14(4-8-17)22(32)28-19-9-5-15(24)11-18(19)23(33)29-20-10-6-16(25)12-27-20/h3-12,26H,13H2,1-2H3,(H,28,32)(H,27,29,33)
InChIKeyMOECONVWXHYAIH-UHFFFAOYSA-N
XLogP4.10
TPSA129.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.43
LogP ≤ 54.10
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-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide (CID 71458482) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide is CNCC(=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-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide?
The InChIKey is MOECONVWXHYAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O4S/c1-26-13-21(31)30-35(2,34)17-7-3-14(4-8-17)22(32)28-19-9-5-15(24)11-18(19)23(33)29-20-10-6-16(25)12-27-20/h3-12,26H,13H2,1-2H3,(H,28,32)(H,27,29,33).
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide has a molecular weight of 534.43 g/mol, XLogP of 4.10, 7 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-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide is sourced from PubChem (CID 71458482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).