N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide

C21H15ClF2N4OS — CID 138718341

IUPACN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide
SMILES[H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)c3c(C)cccc3Cl)c2F)cnc1N
InChIInChI=1S/C21H15ClF2N4OS/c1-12-3-2-4-16(22)20(12)30(29)28-18-8-7-17(23)15(19(18)24)6-5-13-9-14(10-25)21(26)27-11-13/h2-4,7-11,25,28H,1H3,(H2,26,27)/b25-10+
InChIKeyQOXTUIIBMLLKNE-KIBLKLHPSA-N
MW444.89 g/mol
LogP4.44
Rot. Bonds4

About N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide

N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide (PubChem CID 138718341) has the molecular formula C21H15ClF2N4OS and a molecular weight of 444.89 g/mol. Its IUPAC name is N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide
PubChem CID138718341
Molecular FormulaC21H15ClF2N4OS
Molecular Weight444.89 g/mol
Exact Mass444.06
IUPAC NameN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide
SMILES[H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)c3c(C)cccc3Cl)c2F)cnc1N
InChIInChI=1S/C21H15ClF2N4OS/c1-12-3-2-4-16(22)20(12)30(29)28-18-8-7-17(23)15(19(18)24)6-5-13-9-14(10-25)21(26)27-11-13/h2-4,7-11,25,28H,1H3,(H2,26,27)/b25-10+
InChIKeyQOXTUIIBMLLKNE-KIBLKLHPSA-N
XLogP4.44
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide?
The IUPAC name of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide (CID 138718341) is N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide.
What is the SMILES notation for N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide?
The canonical SMILES for N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide is [H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)c3c(C)cccc3Cl)c2F)cnc1N.
What is the InChIKey of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide?
The InChIKey is QOXTUIIBMLLKNE-KIBLKLHPSA-N. The full InChI is InChI=1S/C21H15ClF2N4OS/c1-12-3-2-4-16(22)20(12)30(29)28-18-8-7-17(23)15(19(18)24)6-5-13-9-14(10-25)21(26)27-11-13/h2-4,7-11,25,28H,1H3,(H2,26,27)/b25-10+.
What are the key properties of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide?
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide has a molecular weight of 444.89 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide is sourced from PubChem (CID 138718341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).