N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide

C27H21F3N4O5S2 — CID 86687555

IUPACN-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4OC)n[nH]c(=O)c3c2)cc1
InChIInChI=1S/C27H21F3N4O5S2/c1-38-18-6-3-16(4-7-18)15-34(26-31-11-12-40-26)41(36,37)19-8-10-20-22(14-19)25(35)33-32-24(20)21-9-5-17(27(28,29)30)13-23(21)39-2/h3-14H,15H2,1-2H3,(H,33,35)
InChIKeyFIAWWORCSXXSHI-UHFFFAOYSA-N
MW602.62 g/mol
LogP5.48
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide

N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide (PubChem CID 86687555) has the molecular formula C27H21F3N4O5S2 and a molecular weight of 602.62 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide
PubChem CID86687555
Molecular FormulaC27H21F3N4O5S2
Molecular Weight602.62 g/mol
Exact Mass602.09
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4OC)n[nH]c(=O)c3c2)cc1
InChIInChI=1S/C27H21F3N4O5S2/c1-38-18-6-3-16(4-7-18)15-34(26-31-11-12-40-26)41(36,37)19-8-10-20-22(14-19)25(35)33-32-24(20)21-9-5-17(27(28,29)30)13-23(21)39-2/h3-14H,15H2,1-2H3,(H,33,35)
InChIKeyFIAWWORCSXXSHI-UHFFFAOYSA-N
XLogP5.48
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide (CID 86687555) is N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4OC)n[nH]c(=O)c3c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide?
The InChIKey is FIAWWORCSXXSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O5S2/c1-38-18-6-3-16(4-7-18)15-34(26-31-11-12-40-26)41(36,37)19-8-10-20-22(14-19)25(35)33-32-24(20)21-9-5-17(27(28,29)30)13-23(21)39-2/h3-14H,15H2,1-2H3,(H,33,35).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide?
N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide has a molecular weight of 602.62 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide is sourced from PubChem (CID 86687555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).