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

C25H25Cl2N5O4S — CID 71454853

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide
SMILESCC(C)NCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C25H25Cl2N5O4S/c1-15(2)28-14-23(33)32-37(3,36)19-8-4-16(5-9-19)24(34)30-21-10-6-17(26)12-20(21)25(35)31-22-11-7-18(27)13-29-22/h4-13,15,28H,14H2,1-3H3,(H,30,34)(H,29,31,35)
InChIKeyYQLKDVGVUIYRDQ-UHFFFAOYSA-N
MW562.48 g/mol
LogP4.87
Rot. Bonds8

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

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide (PubChem CID 71454853) has the molecular formula C25H25Cl2N5O4S and a molecular weight of 562.48 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide
PubChem CID71454853
Molecular FormulaC25H25Cl2N5O4S
Molecular Weight562.48 g/mol
Exact Mass561.10
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide
SMILESCC(C)NCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C25H25Cl2N5O4S/c1-15(2)28-14-23(33)32-37(3,36)19-8-4-16(5-9-19)24(34)30-21-10-6-17(26)12-20(21)25(35)31-22-11-7-18(27)13-29-22/h4-13,15,28H,14H2,1-3H3,(H,30,34)(H,29,31,35)
InChIKeyYQLKDVGVUIYRDQ-UHFFFAOYSA-N
XLogP4.87
TPSA129.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.48
LogP ≤ 54.87
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-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide (CID 71454853) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide is CC(C)NCC(=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-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide?
The InChIKey is YQLKDVGVUIYRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O4S/c1-15(2)28-14-23(33)32-37(3,36)19-8-4-16(5-9-19)24(34)30-21-10-6-17(26)12-20(21)25(35)31-22-11-7-18(27)13-29-22/h4-13,15,28H,14H2,1-3H3,(H,30,34)(H,29,31,35).
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide has a molecular weight of 562.48 g/mol, XLogP of 4.87, 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-[S-methyl-N-[2-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide is sourced from PubChem (CID 71454853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).