1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine

C26H36N2O7S2 — CID 88504136

IUPAC1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine
SMILESCOc1cc2c(cc1OC)C(S(C)(=O)=O)(S(C)(=O)=O)COC2CCN1CCN(c2ccccc2C)CC1
InChIInChI=1S/C26H36N2O7S2/c1-19-8-6-7-9-22(19)28-14-12-27(13-15-28)11-10-23-20-16-24(33-2)25(34-3)17-21(20)26(18-35-23,36(4,29)30)37(5,31)32/h6-9,16-17,23H,10-15,18H2,1-5H3
InChIKeyJEIMGQFSHJPJSR-UHFFFAOYSA-N
MW552.72 g/mol
LogP2.54
Rot. Bonds8

About 1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine

1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine (PubChem CID 88504136) has the molecular formula C26H36N2O7S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine
PubChem CID88504136
Molecular FormulaC26H36N2O7S2
Molecular Weight552.72 g/mol
Exact Mass552.20
IUPAC Name1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine
SMILESCOc1cc2c(cc1OC)C(S(C)(=O)=O)(S(C)(=O)=O)COC2CCN1CCN(c2ccccc2C)CC1
InChIInChI=1S/C26H36N2O7S2/c1-19-8-6-7-9-22(19)28-14-12-27(13-15-28)11-10-23-20-16-24(33-2)25(34-3)17-21(20)26(18-35-23,36(4,29)30)37(5,31)32/h6-9,16-17,23H,10-15,18H2,1-5H3
InChIKeyJEIMGQFSHJPJSR-UHFFFAOYSA-N
XLogP2.54
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 12686484
2-methoxy-5-[5-[4-(2-methylphenyl)piperazin-1-yl]pentyl]benzenesulfonamide
CID 70458167
[2-methoxy-5-[5-[4-(2-methylphenyl)piperazin-1-yl]pentyl]phenyl]urea
CID 57123647
phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate
CID 8725059
4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide
CID 42267853
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 8687109
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725618
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381139
1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 1259558
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2,3-dimethylphenyl)piperazine
CID 8582727
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexan-1-amine
CID 68812752
1-[2-(benzenesulfonyl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 31338508

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine?
The IUPAC name of 1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine (CID 88504136) is 1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine.
What is the SMILES notation for 1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine?
The canonical SMILES for 1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine is COc1cc2c(cc1OC)C(S(C)(=O)=O)(S(C)(=O)=O)COC2CCN1CCN(c2ccccc2C)CC1.
What is the InChIKey of 1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine?
The InChIKey is JEIMGQFSHJPJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O7S2/c1-19-8-6-7-9-22(19)28-14-12-27(13-15-28)11-10-23-20-16-24(33-2)25(34-3)17-21(20)26(18-35-23,36(4,29)30)37(5,31)32/h6-9,16-17,23H,10-15,18H2,1-5H3.
What are the key properties of 1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine?
1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine has a molecular weight of 552.72 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine is sourced from PubChem (CID 88504136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).