2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline

C23H31N3O3S — CID 59826086

IUPAC2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOCCN1CCN(Cc2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C23H31N3O3S/c1-29-16-15-24-11-13-25(14-12-24)18-20-5-4-8-23(17-20)30(27,28)26-10-9-21-6-2-3-7-22(21)19-26/h2-8,17H,9-16,18-19H2,1H3
InChIKeyCJRFWGXVZQSLHK-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.20
Rot. Bonds7

About 2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline

2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 59826086) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID59826086
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOCCN1CCN(Cc2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C23H31N3O3S/c1-29-16-15-24-11-13-25(14-12-24)18-20-5-4-8-23(17-20)30(27,28)26-10-9-21-6-2-3-7-22(21)19-26/h2-8,17H,9-16,18-19H2,1H3
InChIKeyCJRFWGXVZQSLHK-UHFFFAOYSA-N
XLogP2.20
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 59826437
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine
CID 145471485
4-[[3-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)phenyl]methyl]thiomorpholine
CID 59826006
N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine
CID 145471447
1-[(3-fluorophenyl)methyl]-4-(2-methoxyethyl)piperazine
CID 121458782
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 17443470
tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate
CID 59826012
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
4-[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 8902409
2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 112770544
N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918029

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 59826086) is 2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is COCCN1CCN(Cc2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)CC1.
What is the InChIKey of 2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is CJRFWGXVZQSLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-29-16-15-24-11-13-25(14-12-24)18-20-5-4-8-23(17-20)30(27,28)26-10-9-21-6-2-3-7-22(21)19-26/h2-8,17H,9-16,18-19H2,1H3.
What are the key properties of 2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 429.59 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 59826086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).