2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C28H32FN3O7S2 — CID 46088880

IUPAC2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(S(=O)(=O)c4ccccc4F)CC3)c1)CC2
InChIInChI=1S/C28H32FN3O7S2/c1-37-25-9-8-22(40(33,34)32-11-10-20-16-26(38-2)27(39-3)17-21(20)19-32)18-24(25)30-12-14-31(15-13-30)41(35,36)28-7-5-4-6-23(28)29/h4-9,16-18H,10-15,19H2,1-3H3
InChIKeyDNEZLAKFVOVGMT-UHFFFAOYSA-N
MW605.71 g/mol
LogP3.11
Rot. Bonds8

About 2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 46088880) has the molecular formula C28H32FN3O7S2 and a molecular weight of 605.71 g/mol. Its IUPAC name is 2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID46088880
Molecular FormulaC28H32FN3O7S2
Molecular Weight605.71 g/mol
Exact Mass605.17
IUPAC Name2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(S(=O)(=O)c4ccccc4F)CC3)c1)CC2
InChIInChI=1S/C28H32FN3O7S2/c1-37-25-9-8-22(40(33,34)32-11-10-20-16-26(38-2)27(39-3)17-21(20)19-32)18-24(25)30-12-14-31(15-13-30)41(35,36)28-7-5-4-6-23(28)29/h4-9,16-18H,10-15,19H2,1-3H3
InChIKeyDNEZLAKFVOVGMT-UHFFFAOYSA-N
XLogP3.11
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.71
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1306212
2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088792
(2,4-difluorophenyl)-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088519
1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one
CID 46088745
2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline
CID 18354575
cyclohexyl-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088638
(2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one
CID 92771174
2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 983821
1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine
CID 46088911
(2,5-difluorophenyl)-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088318
methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088601
2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750648

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 46088880) is 2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(S(=O)(=O)c4ccccc4F)CC3)c1)CC2.
What is the InChIKey of 2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is DNEZLAKFVOVGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O7S2/c1-37-25-9-8-22(40(33,34)32-11-10-20-16-26(38-2)27(39-3)17-21(20)19-32)18-24(25)30-12-14-31(15-13-30)41(35,36)28-7-5-4-6-23(28)29/h4-9,16-18H,10-15,19H2,1-3H3.
What are the key properties of 2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 605.71 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 46088880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).