tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C124H134N6O18S9 — CID 159270607

IUPACtert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3C2)c(C)c1.Cc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4cccc(NC(=O)OC(C)(C)C)c4)ccc3C2)c(C)c1.Cc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4cccs4)ccc3C2)c(C)c1.Cc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4ccsc4)ccc3C2)c(C)c1.Cc1cc(C)c(S(=O)(=O)N2Cc3ccc(-c4cccc(S(C)(=O)=O)c4)cc3CC2C(=O)O)c(C)c1
InChIInChI=1S/C29H34N2O4S.C26H27NO6S2.C25H27NO4S2.2C22H23NO2S2/c1-19-14-20(2)27(21(3)15-19)36(33,34)31-13-12-24-16-23(10-11-25(24)18-31)22-8-7-9-26(17-22)30-28(32)35-29(4,5)6;1-16-10-17(2)25(18(3)11-16)35(32,33)27-15-21-9-8-20(12-22(21)14-24(27)26(28)29)19-6-5-7-23(13-19)34(4,30)31;1-17-13-18(2)25(19(3)14-17)32(29,30)26-12-11-22-15-21(5-6-23(22)16-26)20-7-9-24(10-8-20)31(4,27)28;1-15-10-16(2)22(17(3)11-15)27(24,25)23-8-6-19-12-18(4-5-20(19)13-23)21-7-9-26-14-21;1-15-11-16(2)22(17(3)12-15)27(24,25)23-9-8-18-13-19(6-7-20(18)14-23)21-5-4-10-26-21/h7-11,14-17H,12-13,18H2,1-6H3,(H,30,32);5-13,24H,14-15H2,1-4H3,(H,28,29);5-10,13-15H,11-12,16H2,1-4H3;4-5,7,9-12,14H,6,8,13H2,1-3H3;4-7,10-13H,8-9,14H2,1-3H3
InChIKeyKXQYQFKUNCVKBP-UHFFFAOYSA-N
MW2285.06 g/mol
LogP24.86
Rot. Bonds19

About tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 159270607) has the molecular formula C124H134N6O18S9 and a molecular weight of 2285.06 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID159270607
Molecular FormulaC124H134N6O18S9
Molecular Weight2285.06 g/mol
Exact Mass2282.72
IUPAC Nametert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3C2)c(C)c1.Cc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4cccc(NC(=O)OC(C)(C)C)c4)ccc3C2)c(C)c1.Cc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4cccs4)ccc3C2)c(C)c1.Cc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4ccsc4)ccc3C2)c(C)c1.Cc1cc(C)c(S(=O)(=O)N2Cc3ccc(-c4cccc(S(C)(=O)=O)c4)cc3CC2C(=O)O)c(C)c1
InChIInChI=1S/C29H34N2O4S.C26H27NO6S2.C25H27NO4S2.2C22H23NO2S2/c1-19-14-20(2)27(21(3)15-19)36(33,34)31-13-12-24-16-23(10-11-25(24)18-31)22-8-7-9-26(17-22)30-28(32)35-29(4,5)6;1-16-10-17(2)25(18(3)11-16)35(32,33)27-15-21-9-8-20(12-22(21)14-24(27)26(28)29)19-6-5-7-23(13-19)34(4,30)31;1-17-13-18(2)25(19(3)14-17)32(29,30)26-12-11-22-15-21(5-6-23(22)16-26)20-7-9-24(10-8-20)31(4,27)28;1-15-10-16(2)22(17(3)11-15)27(24,25)23-8-6-19-12-18(4-5-20(19)13-23)21-7-9-26-14-21;1-15-11-16(2)22(17(3)12-15)27(24,25)23-9-8-18-13-19(6-7-20(18)14-23)21-5-4-10-26-21/h7-11,14-17H,12-13,18H2,1-6H3,(H,30,32);5-13,24H,14-15H2,1-4H3,(H,28,29);5-10,13-15H,11-12,16H2,1-4H3;4-5,7,9-12,14H,6,8,13H2,1-3H3;4-7,10-13H,8-9,14H2,1-3H3
InChIKeyKXQYQFKUNCVKBP-UHFFFAOYSA-N
XLogP24.86
TPSA330.81 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002285.06
LogP ≤ 524.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 159270607) is tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3C2)c(C)c1.Cc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4cccc(NC(=O)OC(C)(C)C)c4)ccc3C2)c(C)c1.Cc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4cccs4)ccc3C2)c(C)c1.Cc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4ccsc4)ccc3C2)c(C)c1.Cc1cc(C)c(S(=O)(=O)N2Cc3ccc(-c4cccc(S(C)(=O)=O)c4)cc3CC2C(=O)O)c(C)c1.
What is the InChIKey of tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KXQYQFKUNCVKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S.C26H27NO6S2.C25H27NO4S2.2C22H23NO2S2/c1-19-14-20(2)27(21(3)15-19)36(33,34)31-13-12-24-16-23(10-11-25(24)18-31)22-8-7-9-26(17-22)30-28(32)35-29(4,5)6;1-16-10-17(2)25(18(3)11-16)35(32,33)27-15-21-9-8-20(12-22(21)14-24(27)26(28)29)19-6-5-7-23(13-19)34(4,30)31;1-17-13-18(2)25(19(3)14-17)32(29,30)26-12-11-22-15-21(5-6-23(22)16-26)20-7-9-24(10-8-20)31(4,27)28;1-15-10-16(2)22(17(3)11-15)27(24,25)23-8-6-19-12-18(4-5-20(19)13-23)21-7-9-26-14-21;1-15-11-16(2)22(17(3)12-15)27(24,25)23-9-8-18-13-19(6-7-20(18)14-23)21-5-4-10-26-21/h7-11,14-17H,12-13,18H2,1-6H3,(H,30,32);5-13,24H,14-15H2,1-4H3,(H,28,29);5-10,13-15H,11-12,16H2,1-4H3;4-5,7,9-12,14H,6,8,13H2,1-3H3;4-7,10-13H,8-9,14H2,1-3H3.
What are the key properties of tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 2285.06 g/mol, XLogP of 24.86, 19 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]carbamate;6-(4-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-(3-methylsulfonylphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline;6-thiophen-3-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 159270607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).