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

C29H24N6O3S — CID 11584641

IUPACN-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(NS(=O)(=O)Cc5ccccc5)c4)nn23)cc1
InChIInChI=1S/C29H24N6O3S/c1-38-24-16-14-21(15-17-24)28-31-32-29-26-13-6-5-12-25(26)27(33-35(28)29)30-22-10-7-11-23(18-22)34-39(36,37)19-20-8-3-2-4-9-20/h2-18,34H,19H2,1H3,(H,30,33)
InChIKeyHSTZBTQVBKVMPY-UHFFFAOYSA-N
MW536.62 g/mol
LogP5.64
Rot. Bonds8

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

N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide (PubChem CID 11584641) has the molecular formula C29H24N6O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide
PubChem CID11584641
Molecular FormulaC29H24N6O3S
Molecular Weight536.62 g/mol
Exact Mass536.16
IUPAC NameN-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(NS(=O)(=O)Cc5ccccc5)c4)nn23)cc1
InChIInChI=1S/C29H24N6O3S/c1-38-24-16-14-21(15-17-24)28-31-32-29-26-13-6-5-12-25(26)27(33-35(28)29)30-22-10-7-11-23(18-22)34-39(36,37)19-20-8-3-2-4-9-20/h2-18,34H,19H2,1H3,(H,30,33)
InChIKeyHSTZBTQVBKVMPY-UHFFFAOYSA-N
XLogP5.64
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide (CID 11584641) is N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide is COc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(NS(=O)(=O)Cc5ccccc5)c4)nn23)cc1.
What is the InChIKey of N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is HSTZBTQVBKVMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3S/c1-38-24-16-14-21(15-17-24)28-31-32-29-26-13-6-5-12-25(26)27(33-35(28)29)30-22-10-7-11-23(18-22)34-39(36,37)19-20-8-3-2-4-9-20/h2-18,34H,19H2,1H3,(H,30,33).
What are the key properties of N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide?
N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 536.62 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 11584641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).