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

C23H20Cl2N4O4S — CID 140563214

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide
SMILESCCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H20Cl2N4O4S/c1-3-21(30)29-34(2,33)17-8-4-14(5-9-17)22(31)27-19-10-6-15(24)12-18(19)23(32)28-20-11-7-16(25)13-26-20/h4-13H,3H2,1-2H3,(H,27,31)(H,26,28,32)
InChIKeyMQYQRWGXDOLWKR-UHFFFAOYSA-N
MW519.41 g/mol
LogP5.29
Rot. Bonds6

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

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide (PubChem CID 140563214) has the molecular formula C23H20Cl2N4O4S and a molecular weight of 519.41 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide
PubChem CID140563214
Molecular FormulaC23H20Cl2N4O4S
Molecular Weight519.41 g/mol
Exact Mass518.06
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide
SMILESCCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H20Cl2N4O4S/c1-3-21(30)29-34(2,33)17-8-4-14(5-9-17)22(31)27-19-10-6-15(24)12-18(19)23(32)28-20-11-7-16(25)13-26-20/h4-13H,3H2,1-2H3,(H,27,31)(H,26,28,32)
InChIKeyMQYQRWGXDOLWKR-UHFFFAOYSA-N
XLogP5.29
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.41
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-(2-methoxyacetyl)-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 25268456
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(diethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide;hydrochloride
CID 25271233
2-[[4-(N-carbamoyl-S-methylsulfonimidoyl)benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 25268093
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-[S-methyl-N-[2-(3-oxopiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide
CID 25270200
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-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]benzamide
CID 18727842
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 44565603
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-ethylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 142082750
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide (CID 140563214) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide is CCC(=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-propanoylsulfonimidoyl)benzoyl]amino]benzamide?
The InChIKey is MQYQRWGXDOLWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4S/c1-3-21(30)29-34(2,33)17-8-4-14(5-9-17)22(31)27-19-10-6-15(24)12-18(19)23(32)28-20-11-7-16(25)13-26-20/h4-13H,3H2,1-2H3,(H,27,31)(H,26,28,32).
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide has a molecular weight of 519.41 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 140563214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).