2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H26N2O5S — CID 3689716

IUPAC2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2cccc(C)c2)cc1OC
InChIInChI=1S/C25H26N2O5S/c1-17-7-6-10-20(13-17)26-25(28)22-14-18-8-4-5-9-19(18)16-27(22)33(29,30)21-11-12-23(31-2)24(15-21)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28)
InChIKeyKGFZGBLWADBVPD-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.77
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 3689716) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID3689716
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2cccc(C)c2)cc1OC
InChIInChI=1S/C25H26N2O5S/c1-17-7-6-10-20(13-17)26-25(28)22-14-18-8-4-5-9-19(18)16-27(22)33(29,30)21-11-12-23(31-2)24(15-21)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28)
InChIKeyKGFZGBLWADBVPD-UHFFFAOYSA-N
XLogP3.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 3689716) is 2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2cccc(C)c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KGFZGBLWADBVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-17-7-6-10-20(13-17)26-25(28)22-14-18-8-4-5-9-19(18)16-27(22)33(29,30)21-11-12-23(31-2)24(15-21)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28).
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 3689716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).