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

C35H37N3O6S — CID 156717595

IUPAC3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Cc1cccc(O)c1)CCC2
InChIInChI=1S/C35H37N3O6S/c1-37(2)35(41)27-11-6-10-25(20-27)26-15-17-32(44-4)33(21-26)45(42,43)36-28-16-14-24-9-7-13-31(30(24)22-28)38(3)34(40)19-23-8-5-12-29(39)18-23/h5-6,8,10-12,14-18,20-22,31,36,39H,7,9,13,19H2,1-4H3
InChIKeyPRKVEMBABPOWOC-UHFFFAOYSA-N
MW627.76 g/mol
LogP5.65
Rot. Bonds9

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

3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide (PubChem CID 156717595) has the molecular formula C35H37N3O6S and a molecular weight of 627.76 g/mol. Its IUPAC name is 3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
PubChem CID156717595
Molecular FormulaC35H37N3O6S
Molecular Weight627.76 g/mol
Exact Mass627.24
IUPAC Name3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Cc1cccc(O)c1)CCC2
InChIInChI=1S/C35H37N3O6S/c1-37(2)35(41)27-11-6-10-25(20-27)26-15-17-32(44-4)33(21-26)45(42,43)36-28-16-14-24-9-7-13-31(30(24)22-28)38(3)34(40)19-23-8-5-12-29(39)18-23/h5-6,8,10-12,14-18,20-22,31,36,39H,7,9,13,19H2,1-4H3
InChIKeyPRKVEMBABPOWOC-UHFFFAOYSA-N
XLogP5.65
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide (CID 156717595) is 3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Cc1cccc(O)c1)CCC2.
What is the InChIKey of 3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The InChIKey is PRKVEMBABPOWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O6S/c1-37(2)35(41)27-11-6-10-25(20-27)26-15-17-32(44-4)33(21-26)45(42,43)36-28-16-14-24-9-7-13-31(30(24)22-28)38(3)34(40)19-23-8-5-12-29(39)18-23/h5-6,8,10-12,14-18,20-22,31,36,39H,7,9,13,19H2,1-4H3.
What are the key properties of 3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide has a molecular weight of 627.76 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[8-[[2-(3-hydroxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 156717595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).