5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide

C26H24Cl2N6O5S — CID 25270200

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide
SMILESCS(=O)(=NC(=O)CN1CCNC(=O)C1)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C26H24Cl2N6O5S/c1-40(39,33-24(36)15-34-11-10-29-23(35)14-34)19-6-2-16(3-7-19)25(37)31-21-8-4-17(27)12-20(21)26(38)32-22-9-5-18(28)13-30-22/h2-9,12-13H,10-11,14-15H2,1H3,(H,29,35)(H,31,37)(H,30,32,38)
InChIKeyBXQHOUJYBVARQJ-UHFFFAOYSA-N
MW603.49 g/mol
LogP3.31
Rot. Bonds7

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide (PubChem CID 25270200) has the molecular formula C26H24Cl2N6O5S and a molecular weight of 603.49 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide
PubChem CID25270200
Molecular FormulaC26H24Cl2N6O5S
Molecular Weight603.49 g/mol
Exact Mass602.09
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide
SMILESCS(=O)(=NC(=O)CN1CCNC(=O)C1)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C26H24Cl2N6O5S/c1-40(39,33-24(36)15-34-11-10-29-23(35)14-34)19-6-2-16(3-7-19)25(37)31-21-8-4-17(27)12-20(21)26(38)32-22-9-5-18(28)13-30-22/h2-9,12-13H,10-11,14-15H2,1H3,(H,29,35)(H,31,37)(H,30,32,38)
InChIKeyBXQHOUJYBVARQJ-UHFFFAOYSA-N
XLogP3.31
TPSA149.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.49
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide
CID 140563214
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-(2-methoxyacetyl)-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 25268456
2-[[4-(N-carbamoyl-S-methylsulfonimidoyl)benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 25268093
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride
CID 25271233
2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 71540230
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-hydroxyethyl(methyl)carbamoyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 25270554
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-[N-(2-methoxyacetyl)-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 25268457
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1,4-diazepan-1-yl)benzoyl]amino]benzamide
CID 21075332
N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methyl-oxo-λ6-sulfanylidene]-1-ethylpiperidine-4-carboxamide
CID 25266345
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-ethylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 142082750
2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 91130582
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 10162145

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide (CID 25270200) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide is CS(=O)(=NC(=O)CN1CCNC(=O)C1)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-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide?
The InChIKey is BXQHOUJYBVARQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O5S/c1-40(39,33-24(36)15-34-11-10-29-23(35)14-34)19-6-2-16(3-7-19)25(37)31-21-8-4-17(27)12-20(21)26(38)32-22-9-5-18(28)13-30-22/h2-9,12-13H,10-11,14-15H2,1H3,(H,29,35)(H,31,37)(H,30,32,38).
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide has a molecular weight of 603.49 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide is sourced from PubChem (CID 25270200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).