1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide

C24H16ClF2N5O4S2 — CID 139208267

IUPAC1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide
SMILESCOc1cc(-c2cc(F)cc(F)c2)c(Cl)cc1-c1nn(C)c(=O)c2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=1S/C24H16ClF2N5O4S2/c1-32-23(33)18-8-15(38(34,35)31-24-29-28-11-37-24)3-4-16(18)22(30-32)19-9-20(25)17(10-21(19)36-2)12-5-13(26)7-14(27)6-12/h3-11H,1-2H3,(H,29,31)
InChIKeyDYYQXBRRKNKUCJ-UHFFFAOYSA-N
MW576.01 g/mol
LogP4.86
Rot. Bonds6

About 1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide

1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide (PubChem CID 139208267) has the molecular formula C24H16ClF2N5O4S2 and a molecular weight of 576.01 g/mol. Its IUPAC name is 1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide.

Molecular Properties

Compound Name1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide
PubChem CID139208267
Molecular FormulaC24H16ClF2N5O4S2
Molecular Weight576.01 g/mol
Exact Mass575.03
IUPAC Name1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide
SMILESCOc1cc(-c2cc(F)cc(F)c2)c(Cl)cc1-c1nn(C)c(=O)c2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=1S/C24H16ClF2N5O4S2/c1-32-23(33)18-8-15(38(34,35)31-24-29-28-11-37-24)3-4-16(18)22(30-32)19-9-20(25)17(10-21(19)36-2)12-5-13(26)7-14(27)6-12/h3-11H,1-2H3,(H,29,31)
InChIKeyDYYQXBRRKNKUCJ-UHFFFAOYSA-N
XLogP4.86
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.01
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide?
The IUPAC name of 1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide (CID 139208267) is 1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide.
What is the SMILES notation for 1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide?
The canonical SMILES for 1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide is COc1cc(-c2cc(F)cc(F)c2)c(Cl)cc1-c1nn(C)c(=O)c2cc(S(=O)(=O)Nc3nncs3)ccc12.
What is the InChIKey of 1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide?
The InChIKey is DYYQXBRRKNKUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF2N5O4S2/c1-32-23(33)18-8-15(38(34,35)31-24-29-28-11-37-24)3-4-16(18)22(30-32)19-9-20(25)17(10-21(19)36-2)12-5-13(26)7-14(27)6-12/h3-11H,1-2H3,(H,29,31).
What are the key properties of 1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide?
1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide has a molecular weight of 576.01 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(3,5-difluorophenyl)-2-methoxyphenyl]-3-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)phthalazine-6-sulfonamide is sourced from PubChem (CID 139208267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).