N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride

C51H53Br4ClN4O9S2 — CID 159087626

IUPACN-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(cc2C)CCNC3Cc2cc(Br)c(C)c(Br)c2)cc1.Cc1ccc(S(=O)(=O)Nc2cc3c(cc2O)CCNC3Cc2cc(Br)c(C)c(Br)c2)cc1.Cl.O=C(O)C(=O)O
InChIInChI=1S/C25H26Br2N2O2S.C24H24Br2N2O3S.C2H2O4.ClH/c1-15-4-6-20(7-5-15)32(30,31)29-24-14-21-19(10-16(24)2)8-9-28-25(21)13-18-11-22(26)17(3)23(27)12-18;1-14-3-5-18(6-4-14)32(30,31)28-23-13-19-17(12-24(23)29)7-8-27-22(19)11-16-9-20(25)15(2)21(26)10-16;3-1(4)2(5)6;/h4-7,10-12,14,25,28-29H,8-9,13H2,1-3H3;3-6,9-10,12-13,22,27-29H,7-8,11H2,1-2H3;(H,3,4)(H,5,6);1H
InChIKeyHAYWZLDEJOIDCL-UHFFFAOYSA-N
MW1285.21 g/mol
LogP11.71
Rot. Bonds10

About N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride

N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride (PubChem CID 159087626) has the molecular formula C51H53Br4ClN4O9S2 and a molecular weight of 1285.21 g/mol. Its IUPAC name is N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride.

Molecular Properties

Compound NameN-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride
PubChem CID159087626
Molecular FormulaC51H53Br4ClN4O9S2
Molecular Weight1285.21 g/mol
Exact Mass1279.97
IUPAC NameN-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(cc2C)CCNC3Cc2cc(Br)c(C)c(Br)c2)cc1.Cc1ccc(S(=O)(=O)Nc2cc3c(cc2O)CCNC3Cc2cc(Br)c(C)c(Br)c2)cc1.Cl.O=C(O)C(=O)O
InChIInChI=1S/C25H26Br2N2O2S.C24H24Br2N2O3S.C2H2O4.ClH/c1-15-4-6-20(7-5-15)32(30,31)29-24-14-21-19(10-16(24)2)8-9-28-25(21)13-18-11-22(26)17(3)23(27)12-18;1-14-3-5-18(6-4-14)32(30,31)28-23-13-19-17(12-24(23)29)7-8-27-22(19)11-16-9-20(25)15(2)21(26)10-16;3-1(4)2(5)6;/h4-7,10-12,14,25,28-29H,8-9,13H2,1-3H3;3-6,9-10,12-13,22,27-29H,7-8,11H2,1-2H3;(H,3,4)(H,5,6);1H
InChIKeyHAYWZLDEJOIDCL-UHFFFAOYSA-N
XLogP11.71
TPSA211.23 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.21
LogP ≤ 511.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride with MolForge

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Related Compounds

N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride
CID 158900432
N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide
CID 10190802
(E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride
CID 160667589
1-[(3,5-dibromo-4-methylphenyl)methyl]-7-nitro-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride
CID 90952121
N-[1-[(3,5-diiodo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 21137538
(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-amine;(E)-N-[8-[(3,5-dibromo-4-methylphenyl)methyl]-3-[(4-methylphenyl)methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylethenesulfonamide;methane;(E)-2-phenylethenesulfonyl chloride;hydrochloride
CID 160815228
(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CID 10166900
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
4-[[(1R)-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 96995480
4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide
CID 169373397
N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide
CID 10717871
6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid
CID 69307329

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride?
The IUPAC name of N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride (CID 159087626) is N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride.
What is the SMILES notation for N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride?
The canonical SMILES for N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride is Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C)CCNC3Cc2cc(Br)c(C)c(Br)c2)cc1.Cc1ccc(S(=O)(=O)Nc2cc3c(cc2O)CCNC3Cc2cc(Br)c(C)c(Br)c2)cc1.Cl.O=C(O)C(=O)O.
What is the InChIKey of N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride?
The InChIKey is HAYWZLDEJOIDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Br2N2O2S.C24H24Br2N2O3S.C2H2O4.ClH/c1-15-4-6-20(7-5-15)32(30,31)29-24-14-21-19(10-16(24)2)8-9-28-25(21)13-18-11-22(26)17(3)23(27)12-18;1-14-3-5-18(6-4-14)32(30,31)28-23-13-19-17(12-24(23)29)7-8-27-22(19)11-16-9-20(25)15(2)21(26)10-16;3-1(4)2(5)6;/h4-7,10-12,14,25,28-29H,8-9,13H2,1-3H3;3-6,9-10,12-13,22,27-29H,7-8,11H2,1-2H3;(H,3,4)(H,5,6);1H.
What are the key properties of N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride?
N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride has a molecular weight of 1285.21 g/mol, XLogP of 11.71, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;oxalic acid;hydrochloride is sourced from PubChem (CID 159087626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).