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

C20H13ClF2N4OS — CID 134260500

IUPACN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide
SMILES[H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)c3cccc(Cl)c3)c2F)cnc1N
InChIInChI=1S/C20H13ClF2N4OS/c21-14-2-1-3-15(9-14)29(28)27-18-7-6-17(22)16(19(18)23)5-4-12-8-13(10-24)20(25)26-11-12/h1-3,6-11,24,27H,(H2,25,26)/b24-10+
InChIKeyLVZVFGTVXDTFEQ-YSURURNPSA-N
MW430.87 g/mol
LogP4.13
Rot. Bonds4

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

N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide (PubChem CID 134260500) has the molecular formula C20H13ClF2N4OS and a molecular weight of 430.87 g/mol. Its IUPAC name is N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide.

Molecular Properties

Compound NameN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide
PubChem CID134260500
Molecular FormulaC20H13ClF2N4OS
Molecular Weight430.87 g/mol
Exact Mass430.05
IUPAC NameN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide
SMILES[H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)c3cccc(Cl)c3)c2F)cnc1N
InChIInChI=1S/C20H13ClF2N4OS/c21-14-2-1-3-15(9-14)29(28)27-18-7-6-17(22)16(19(18)23)5-4-12-8-13(10-24)20(25)26-11-12/h1-3,6-11,24,27H,(H2,25,26)/b24-10+
InChIKeyLVZVFGTVXDTFEQ-YSURURNPSA-N
XLogP4.13
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 54.13
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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Related Compounds

N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide
CID 138718290
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide
CID 138718341
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide
CID 134260439
5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine
CID 134260634
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide
CID 138700253
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
2-amino-5-(2-phenylethynyl)pyridine-3-carbaldehyde
CID 123441309
2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675678
3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 138675799
2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 175745281
N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 122179517
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
CID 138675817

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide?
The IUPAC name of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide (CID 134260500) is N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide.
What is the SMILES notation for N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide?
The canonical SMILES for N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide is [H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)c3cccc(Cl)c3)c2F)cnc1N.
What is the InChIKey of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide?
The InChIKey is LVZVFGTVXDTFEQ-YSURURNPSA-N. The full InChI is InChI=1S/C20H13ClF2N4OS/c21-14-2-1-3-15(9-14)29(28)27-18-7-6-17(22)16(19(18)23)5-4-12-8-13(10-24)20(25)26-11-12/h1-3,6-11,24,27H,(H2,25,26)/b24-10+.
What are the key properties of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide?
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide has a molecular weight of 430.87 g/mol, XLogP of 4.13, 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]-3-chlorobenzenesulfinamide is sourced from PubChem (CID 134260500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).