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

C36H39N3O6S — CID 156717597

IUPAC3-[5-methoxy-2-[[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)c4ccc(OC)cc4-c4cccc(C(=O)N(C)C)c4)cc32)c1
InChIInChI=1S/C36H39N3O6S/c1-38(2)36(41)27-12-7-11-26(21-27)32-23-30(45-5)17-18-34(32)46(42,43)37-28-16-15-25-10-8-14-33(31(25)22-28)39(3)35(40)20-24-9-6-13-29(19-24)44-4/h6-7,9,11-13,15-19,21-23,33,37H,8,10,14,20H2,1-5H3
InChIKeyBDZBFDCCIGYMFC-UHFFFAOYSA-N
MW641.79 g/mol
LogP5.95
Rot. Bonds10

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

3-[5-methoxy-2-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide (PubChem CID 156717597) has the molecular formula C36H39N3O6S and a molecular weight of 641.79 g/mol. Its IUPAC name is 3-[5-methoxy-2-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[5-methoxy-2-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
PubChem CID156717597
Molecular FormulaC36H39N3O6S
Molecular Weight641.79 g/mol
Exact Mass641.26
IUPAC Name3-[5-methoxy-2-[[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)c4ccc(OC)cc4-c4cccc(C(=O)N(C)C)c4)cc32)c1
InChIInChI=1S/C36H39N3O6S/c1-38(2)36(41)27-12-7-11-26(21-27)32-23-30(45-5)17-18-34(32)46(42,43)37-28-16-15-25-10-8-14-33(31(25)22-28)39(3)35(40)20-24-9-6-13-29(19-24)44-4/h6-7,9,11-13,15-19,21-23,33,37H,8,10,14,20H2,1-5H3
InChIKeyBDZBFDCCIGYMFC-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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Related Compounds

4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-N,N-dimethylbenzamide
CID 156717607
3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 156717586
3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide
CID 172875312
3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 163528634
3-amino-N-[8-[(4-methoxybenzoyl)-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
CID 156717583
2-[(4-hydroxycyclohexyl)-[(3-methoxyphenyl)methyl]amino]-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 86881269
N-(2-aminocyclohexyl)-2-(3-methoxyphenyl)-N-methylacetamide
CID 102639186
3-[4-methoxy-3-[[3-(methylamino)phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 135173375
N-(3-methoxyphenyl)-2-[methyl-[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]amino]acetamide
CID 8556099
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-(4-methoxyphenyl)-N-methylacetamide
CID 52557701
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 43596031
N-[(7R,8R)-8-[(4-ethylphenyl)sulfonylamino]-7-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(3-methoxyphenyl)acetamide
CID 44574214

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[5-methoxy-2-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide (CID 156717597) is 3-[5-methoxy-2-[[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-[5-methoxy-2-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[5-methoxy-2-[[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)c4ccc(OC)cc4-c4cccc(C(=O)N(C)C)c4)cc32)c1.
What is the InChIKey of 3-[5-methoxy-2-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is BDZBFDCCIGYMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O6S/c1-38(2)36(41)27-12-7-11-26(21-27)32-23-30(45-5)17-18-34(32)46(42,43)37-28-16-15-25-10-8-14-33(31(25)22-28)39(3)35(40)20-24-9-6-13-29(19-24)44-4/h6-7,9,11-13,15-19,21-23,33,37H,8,10,14,20H2,1-5H3.
What are the key properties of 3-[5-methoxy-2-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
3-[5-methoxy-2-[[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-[5-methoxy-2-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 156717597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).