3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide

C36H39N3O6S — CID 156717580

IUPAC3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
SMILESCOc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIInChI=1S/C36H39N3O6S/c1-38(2)36(41)28-12-7-11-26(21-28)27-16-18-33(45-5)34(22-27)46(42,43)37-29-17-15-25-10-8-14-32(31(25)23-29)39(3)35(40)20-24-9-6-13-30(19-24)44-4/h6-7,9,11-13,15-19,21-23,32,37H,8,10,14,20H2,1-5H3
InChIKeyXONYJYAZEWRESR-UHFFFAOYSA-N
MW641.79 g/mol
LogP5.95
Rot. Bonds10

About 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide

3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide (PubChem CID 156717580) has the molecular formula C36H39N3O6S and a molecular weight of 641.79 g/mol. Its IUPAC name is 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
PubChem CID156717580
Molecular FormulaC36H39N3O6S
Molecular Weight641.79 g/mol
Exact Mass641.26
IUPAC Name3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
SMILESCOc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIInChI=1S/C36H39N3O6S/c1-38(2)36(41)28-12-7-11-26(21-28)27-16-18-33(45-5)34(22-27)46(42,43)37-29-17-15-25-10-8-14-32(31(25)23-29)39(3)35(40)20-24-9-6-13-30(19-24)44-4/h6-7,9,11-13,15-19,21-23,32,37H,8,10,14,20H2,1-5H3
InChIKeyXONYJYAZEWRESR-UHFFFAOYSA-N
XLogP5.95
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.79
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide (CID 156717580) is 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide is COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1.
What is the InChIKey of 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is XONYJYAZEWRESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O6S/c1-38(2)36(41)28-12-7-11-26(21-28)27-16-18-33(45-5)34(22-27)46(42,43)37-29-17-15-25-10-8-14-32(31(25)23-29)39(3)35(40)20-24-9-6-13-30(19-24)44-4/h6-7,9,11-13,15-19,21-23,32,37H,8,10,14,20H2,1-5H3.
What are the key properties of 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 641.79 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 156717580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).