6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione

C25H32N4O7S — CID 110189054

IUPAC6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione
SMILESCOc1ccc(S(=O)(=O)N2CCN(CCCn3c(=O)c4cc(OC)c(OC)cc4c(=O)n3C)CC2)cc1
InChIInChI=1S/C25H32N4O7S/c1-26-24(30)20-16-22(35-3)23(36-4)17-21(20)25(31)29(26)11-5-10-27-12-14-28(15-13-27)37(32,33)19-8-6-18(34-2)7-9-19/h6-9,16-17H,5,10-15H2,1-4H3
InChIKeyPWSCKLJWQBBVHV-UHFFFAOYSA-N
MW532.62 g/mol
LogP1.12
Rot. Bonds9

About 6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione

6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione (PubChem CID 110189054) has the molecular formula C25H32N4O7S and a molecular weight of 532.62 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione.

Molecular Properties

Compound Name6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione
PubChem CID110189054
Molecular FormulaC25H32N4O7S
Molecular Weight532.62 g/mol
Exact Mass532.20
IUPAC Name6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione
SMILESCOc1ccc(S(=O)(=O)N2CCN(CCCn3c(=O)c4cc(OC)c(OC)cc4c(=O)n3C)CC2)cc1
InChIInChI=1S/C25H32N4O7S/c1-26-24(30)20-16-22(35-3)23(36-4)17-21(20)25(31)29(26)11-5-10-27-12-14-28(15-13-27)37(32,33)19-8-6-18(34-2)7-9-19/h6-9,16-17H,5,10-15H2,1-4H3
InChIKeyPWSCKLJWQBBVHV-UHFFFAOYSA-N
XLogP1.12
TPSA112.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 998107
1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 142055515
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
1-(2,4-dimethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684107
1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
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2,4-dimethoxy-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 18571741
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 56521180
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
4-ethyl-1-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-methylpiperidine-2,6-dione
CID 9234930
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
CID 113073624
2-[4-(4-chloro-3-methoxyphenyl)sulfonylpiperazin-1-yl]ethanol
CID 16644901

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione?
The IUPAC name of 6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione (CID 110189054) is 6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione.
What is the SMILES notation for 6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione?
The canonical SMILES for 6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione is COc1ccc(S(=O)(=O)N2CCN(CCCn3c(=O)c4cc(OC)c(OC)cc4c(=O)n3C)CC2)cc1.
What is the InChIKey of 6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione?
The InChIKey is PWSCKLJWQBBVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O7S/c1-26-24(30)20-16-22(35-3)23(36-4)17-21(20)25(31)29(26)11-5-10-27-12-14-28(15-13-27)37(32,33)19-8-6-18(34-2)7-9-19/h6-9,16-17H,5,10-15H2,1-4H3.
What are the key properties of 6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione?
6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione has a molecular weight of 532.62 g/mol, XLogP of 1.12, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione is sourced from PubChem (CID 110189054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).