N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide

C22H18F2IN5O4S — CID 85472049

IUPACN-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide
SMILESCn1nc(-c2cccc(NS(C)(=O)=O)c2)c2c(c(Nc3ccc(I)cc3F)c(F)c(=O)n2C)c1=O
InChIInChI=1S/C22H18F2IN5O4S/c1-29-20-16(19(17(24)22(29)32)26-15-8-7-12(25)10-14(15)23)21(31)30(2)27-18(20)11-5-4-6-13(9-11)28-35(3,33)34/h4-10,26,28H,1-3H3
InChIKeyRHDKIYVICKGMCI-UHFFFAOYSA-N
MW613.38 g/mol
LogP3.30
Rot. Bonds5

About N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide

N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide (PubChem CID 85472049) has the molecular formula C22H18F2IN5O4S and a molecular weight of 613.38 g/mol. Its IUPAC name is N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide
PubChem CID85472049
Molecular FormulaC22H18F2IN5O4S
Molecular Weight613.38 g/mol
Exact Mass613.01
IUPAC NameN-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide
SMILESCn1nc(-c2cccc(NS(C)(=O)=O)c2)c2c(c(Nc3ccc(I)cc3F)c(F)c(=O)n2C)c1=O
InChIInChI=1S/C22H18F2IN5O4S/c1-29-20-16(19(17(24)22(29)32)26-15-8-7-12(25)10-14(15)23)21(31)30(2)27-18(20)11-5-4-6-13(9-11)28-35(3,33)34/h4-10,26,28H,1-3H3
InChIKeyRHDKIYVICKGMCI-UHFFFAOYSA-N
XLogP3.30
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.38
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide (CID 85472049) is N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide is Cn1nc(-c2cccc(NS(C)(=O)=O)c2)c2c(c(Nc3ccc(I)cc3F)c(F)c(=O)n2C)c1=O.
What is the InChIKey of N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide?
The InChIKey is RHDKIYVICKGMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2IN5O4S/c1-29-20-16(19(17(24)22(29)32)26-15-8-7-12(25)10-14(15)23)21(31)30(2)27-18(20)11-5-4-6-13(9-11)28-35(3,33)34/h4-10,26,28H,1-3H3.
What are the key properties of N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide?
N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide has a molecular weight of 613.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1,6-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 85472049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).