3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide

C36H39N3O5S — CID 156717592

IUPAC3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)CCc1ccccc1)CCC2
InChIInChI=1S/C36H39N3O5S/c1-38(2)36(41)29-14-8-13-27(22-29)28-18-20-33(44-4)34(23-28)45(42,43)37-30-19-17-26-12-9-15-32(31(26)24-30)39(3)35(40)21-16-25-10-6-5-7-11-25/h5-8,10-11,13-14,17-20,22-24,32,37H,9,12,15-16,21H2,1-4H3
InChIKeyIXCIAEVFRWNKFU-UHFFFAOYSA-N
MW625.79 g/mol
LogP6.33
Rot. Bonds10

About 3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide

3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide (PubChem CID 156717592) has the molecular formula C36H39N3O5S and a molecular weight of 625.79 g/mol. Its IUPAC name is 3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
PubChem CID156717592
Molecular FormulaC36H39N3O5S
Molecular Weight625.79 g/mol
Exact Mass625.26
IUPAC Name3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)CCc1ccccc1)CCC2
InChIInChI=1S/C36H39N3O5S/c1-38(2)36(41)29-14-8-13-27(22-29)28-18-20-33(44-4)34(23-28)45(42,43)37-30-19-17-26-12-9-15-32(31(26)24-30)39(3)35(40)21-16-25-10-6-5-7-11-25/h5-8,10-11,13-14,17-20,22-24,32,37H,9,12,15-16,21H2,1-4H3
InChIKeyIXCIAEVFRWNKFU-UHFFFAOYSA-N
XLogP6.33
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide (CID 156717592) is 3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)CCc1ccccc1)CCC2.
What is the InChIKey of 3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is IXCIAEVFRWNKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O5S/c1-38(2)36(41)29-14-8-13-27(22-29)28-18-20-33(44-4)34(23-28)45(42,43)37-30-19-17-26-12-9-15-32(31(26)24-30)39(3)35(40)21-16-25-10-6-5-7-11-25/h5-8,10-11,13-14,17-20,22-24,32,37H,9,12,15-16,21H2,1-4H3.
What are the key properties of 3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 625.79 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 156717592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).