4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C43H38F2N6O5S2 — CID 66908684

IUPAC4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(C)c(Oc3ccc(F)cc3-c3ccnn3C3CN(C(c4ccccc4)c4ccccc4)C3)cc2F)c(OC)c1
InChIInChI=1S/C43H38F2N6O5S2/c1-28-20-41(58(52,53)50(43-46-27-48-57-43)24-31-14-16-34(54-2)22-40(31)55-3)36(45)23-39(28)56-38-17-15-32(44)21-35(38)37-18-19-47-51(37)33-25-49(26-33)42(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4-23,27,33,42H,24-26H2,1-3H3
InChIKeyGLDLAQSOUZEBDX-UHFFFAOYSA-N
MW820.94 g/mol
LogP8.84
Rot. Bonds14

About 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 66908684) has the molecular formula C43H38F2N6O5S2 and a molecular weight of 820.94 g/mol. Its IUPAC name is 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID66908684
Molecular FormulaC43H38F2N6O5S2
Molecular Weight820.94 g/mol
Exact Mass820.23
IUPAC Name4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(C)c(Oc3ccc(F)cc3-c3ccnn3C3CN(C(c4ccccc4)c4ccccc4)C3)cc2F)c(OC)c1
InChIInChI=1S/C43H38F2N6O5S2/c1-28-20-41(58(52,53)50(43-46-27-48-57-43)24-31-14-16-34(54-2)22-40(31)55-3)36(45)23-39(28)56-38-17-15-32(44)21-35(38)37-18-19-47-51(37)33-25-49(26-33)42(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4-23,27,33,42H,24-26H2,1-3H3
InChIKeyGLDLAQSOUZEBDX-UHFFFAOYSA-N
XLogP8.84
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.94
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 66908684) is 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(C)c(Oc3ccc(F)cc3-c3ccnn3C3CN(C(c4ccccc4)c4ccccc4)C3)cc2F)c(OC)c1.
What is the InChIKey of 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is GLDLAQSOUZEBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F2N6O5S2/c1-28-20-41(58(52,53)50(43-46-27-48-57-43)24-31-14-16-34(54-2)22-40(31)55-3)36(45)23-39(28)56-38-17-15-32(44)21-35(38)37-18-19-47-51(37)33-25-49(26-33)42(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4-23,27,33,42H,24-26H2,1-3H3.
What are the key properties of 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 820.94 g/mol, XLogP of 8.84, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 66908684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).