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

C21H15BrF2N4O3S — CID 138700253

IUPACN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide
SMILES[H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)(=O)c3ccc(OC)c(Br)c3)c2F)cnc1N
InChIInChI=1S/C21H15BrF2N4O3S/c1-31-19-7-3-14(9-16(19)22)32(29,30)28-18-6-5-17(23)15(20(18)24)4-2-12-8-13(10-25)21(26)27-11-12/h3,5-11,25,28H,1H3,(H2,26,27)/b25-10+
InChIKeyKJIYABCMJZLEMT-KIBLKLHPSA-N
MW521.34 g/mol
LogP3.91
Rot. Bonds5

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

N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide (PubChem CID 138700253) has the molecular formula C21H15BrF2N4O3S and a molecular weight of 521.34 g/mol. Its IUPAC name is N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide
PubChem CID138700253
Molecular FormulaC21H15BrF2N4O3S
Molecular Weight521.34 g/mol
Exact Mass520.00
IUPAC NameN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide
SMILES[H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)(=O)c3ccc(OC)c(Br)c3)c2F)cnc1N
InChIInChI=1S/C21H15BrF2N4O3S/c1-31-19-7-3-14(9-16(19)22)32(29,30)28-18-6-5-17(23)15(20(18)24)4-2-12-8-13(10-25)21(26)27-11-12/h3,5-11,25,28H,1H3,(H2,26,27)/b25-10+
InChIKeyKJIYABCMJZLEMT-KIBLKLHPSA-N
XLogP3.91
TPSA118.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.34
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine
CID 134260634
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide
CID 138675973
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide
CID 134260439
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide
CID 134260500
3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide
CID 138676204
3-bromo-N-(4-chloro-2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 4847840
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
3,4-dimethoxy-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 3855211
N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 122179517
3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 138675799
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
CID 138675817
4-amino-N-(5-bromo-2-methoxyphenyl)-3-fluorobenzenesulfonamide
CID 82845895

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide (CID 138700253) is N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide is [H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)(=O)c3ccc(OC)c(Br)c3)c2F)cnc1N.
What is the InChIKey of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide?
The InChIKey is KJIYABCMJZLEMT-KIBLKLHPSA-N. The full InChI is InChI=1S/C21H15BrF2N4O3S/c1-31-19-7-3-14(9-16(19)22)32(29,30)28-18-6-5-17(23)15(20(18)24)4-2-12-8-13(10-25)21(26)27-11-12/h3,5-11,25,28H,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]-3-bromo-4-methoxybenzenesulfonamide?
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide has a molecular weight of 521.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-bromo-4-methoxybenzenesulfonamide is sourced from PubChem (CID 138700253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).