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

C22H19BrCl2N4O3S — CID 71540230

IUPAC2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
SMILESCS(=O)(=NCCBr)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H19BrCl2N4O3S/c1-33(32,27-11-10-23)17-6-2-14(3-7-17)21(30)28-19-8-4-15(24)12-18(19)22(31)29-20-9-5-16(25)13-26-20/h2-9,12-13H,10-11H2,1H3,(H,28,30)(H,26,29,31)
InChIKeyDUZOHGQXJMHJMQ-UHFFFAOYSA-N
MW570.30 g/mol
LogP5.74
Rot. Bonds7

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

2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide (PubChem CID 71540230) has the molecular formula C22H19BrCl2N4O3S and a molecular weight of 570.30 g/mol. Its IUPAC name is 2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
PubChem CID71540230
Molecular FormulaC22H19BrCl2N4O3S
Molecular Weight570.30 g/mol
Exact Mass567.97
IUPAC Name2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
SMILESCS(=O)(=NCCBr)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H19BrCl2N4O3S/c1-33(32,27-11-10-23)17-6-2-14(3-7-17)21(30)28-19-8-4-15(24)12-18(19)22(31)29-20-9-5-16(25)13-26-20/h2-9,12-13H,10-11H2,1H3,(H,28,30)(H,26,29,31)
InChIKeyDUZOHGQXJMHJMQ-UHFFFAOYSA-N
XLogP5.74
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.30
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide
CID 140563214
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-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
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-hydroxyethyl(methyl)carbamoyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 25270554
2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 91130582
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
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-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide
CID 91336975
5-chloro-N-(5-chloro-2-pyridinyl)-2-hydrazinylbenzamide
CID 55051225

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?
The IUPAC name of 2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide (CID 71540230) is 2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide.
What is the SMILES notation for 2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?
The canonical SMILES for 2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide is CS(=O)(=NCCBr)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of 2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?
The InChIKey is DUZOHGQXJMHJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrCl2N4O3S/c1-33(32,27-11-10-23)17-6-2-14(3-7-17)21(30)28-19-8-4-15(24)12-18(19)22(31)29-20-9-5-16(25)13-26-20/h2-9,12-13H,10-11H2,1H3,(H,28,30)(H,26,29,31).
What are the key properties of 2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?
2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide has a molecular weight of 570.30 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide is sourced from PubChem (CID 71540230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).