3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide

C29H24N6O4S — CID 11671222

IUPAC3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4ccc(NS(=O)(=O)c5cccc(OC)c5)cc4)nn23)cc1
InChIInChI=1S/C29H24N6O4S/c1-38-22-16-10-19(11-17-22)28-31-32-29-26-9-4-3-8-25(26)27(33-35(28)29)30-20-12-14-21(15-13-20)34-40(36,37)24-7-5-6-23(18-24)39-2/h3-18,34H,1-2H3,(H,30,33)
InChIKeyXEFMSBRORAXMMA-UHFFFAOYSA-N
MW552.62 g/mol
LogP5.51
Rot. Bonds8

About 3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide

3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide (PubChem CID 11671222) has the molecular formula C29H24N6O4S and a molecular weight of 552.62 g/mol. Its IUPAC name is 3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide
PubChem CID11671222
Molecular FormulaC29H24N6O4S
Molecular Weight552.62 g/mol
Exact Mass552.16
IUPAC Name3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4ccc(NS(=O)(=O)c5cccc(OC)c5)cc4)nn23)cc1
InChIInChI=1S/C29H24N6O4S/c1-38-22-16-10-19(11-17-22)28-31-32-29-26-9-4-3-8-25(26)27(33-35(28)29)30-20-12-14-21(15-13-20)34-40(36,37)24-7-5-6-23(18-24)39-2/h3-18,34H,1-2H3,(H,30,33)
InChIKeyXEFMSBRORAXMMA-UHFFFAOYSA-N
XLogP5.51
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide (CID 11671222) is 3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide is COc1ccc(-c2nnc3c4ccccc4c(Nc4ccc(NS(=O)(=O)c5cccc(OC)c5)cc4)nn23)cc1.
What is the InChIKey of 3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is XEFMSBRORAXMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O4S/c1-38-22-16-10-19(11-17-22)28-31-32-29-26-9-4-3-8-25(26)27(33-35(28)29)30-20-12-14-21(15-13-20)34-40(36,37)24-7-5-6-23(18-24)39-2/h3-18,34H,1-2H3,(H,30,33).
What are the key properties of 3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide?
3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 552.62 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 11671222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).