[(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate

C20H19ClF3N5O6S — CID 139928649

IUPAC[(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)c1ccc(NC(=O)N2CCNCC2)c(C(=O)N(OC(=O)C(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C20H19ClF3N5O6S/c1-36(33,34)13-3-4-15(27-19(32)28-8-6-25-7-9-28)14(10-13)17(30)29(35-18(31)20(22,23)24)16-5-2-12(21)11-26-16/h2-5,10-11,25H,6-9H2,1H3,(H,27,32)
InChIKeyIKOYRRFZOCTYRY-UHFFFAOYSA-N
MW549.92 g/mol
LogP2.24
Rot. Bonds4

About [(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate

[(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 139928649) has the molecular formula C20H19ClF3N5O6S and a molecular weight of 549.92 g/mol. Its IUPAC name is [(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
PubChem CID139928649
Molecular FormulaC20H19ClF3N5O6S
Molecular Weight549.92 g/mol
Exact Mass549.07
IUPAC Name[(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)c1ccc(NC(=O)N2CCNCC2)c(C(=O)N(OC(=O)C(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C20H19ClF3N5O6S/c1-36(33,34)13-3-4-15(27-19(32)28-8-6-25-7-9-28)14(10-13)17(30)29(35-18(31)20(22,23)24)16-5-2-12(21)11-26-16/h2-5,10-11,25H,6-9H2,1H3,(H,27,32)
InChIKeyIKOYRRFZOCTYRY-UHFFFAOYSA-N
XLogP2.24
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.92
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfanylbenzamide
CID 44565740
N-{2-[(5-chloropyridin-2-yl)carbamoyl]phenyl}-4-[(1,1-dioxo-1,4-thiomorpholin-4-yl)carboximidoyl]benzamide
CID 20747503
S-[4-(N-{2-[N-(5-chloro(2-pyridyl))carbamoyl]-4-chlorophenyl}carbamoyl)phenyl]-S-methyl-N-(2-dimethylamino-acetyl)sulfoximide
CID 25268815
S-[4-(N-{2-[N-(5-chloro(2-pyridyl))carbamoyl]-4-chlorophenyl}carbamoyl)phenyl]-S-methyl-N-(2-diethylamino-acetyl)sulfoximide
CID 25269170
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 25270897
N-(5-chloro-pyridin-2-yl)-2-[4-(N,N-dimethyl-carbamimidoyl)-benzoylamino]-5-phenylsulfanyl-benzamide
CID 44419103
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-(methylsulfonyl)benzamide
CID 44565741
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-(ethylthio)benzamide
CID 44565746
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(ethylamino)acetyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 71451304
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(propan-2-ylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide
CID 71454853
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(methylamino)acetyl]sulfonimidoyl]benzoyl]amino]benzamide
CID 71458482
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-methylsulfonylsulfonimidoyl)benzoyl]amino]benzamide
CID 25267749

Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate (CID 139928649) is [(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate is CS(=O)(=O)c1ccc(NC(=O)N2CCNCC2)c(C(=O)N(OC(=O)C(F)(F)F)c2ccc(Cl)cn2)c1.
What is the InChIKey of [(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is IKOYRRFZOCTYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O6S/c1-36(33,34)13-3-4-15(27-19(32)28-8-6-25-7-9-28)14(10-13)17(30)29(35-18(31)20(22,23)24)16-5-2-12(21)11-26-16/h2-5,10-11,25H,6-9H2,1H3,(H,27,32).
What are the key properties of [(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
[(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 549.92 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139928649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).