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

C19H22N2O3S — CID 4538966

IUPAC2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C19H22N2O3S/c1-3-25(23,24)21-13-16-7-5-4-6-15(16)12-18(21)19(22)20-17-10-8-14(2)9-11-17/h4-11,18H,3,12-13H2,1-2H3,(H,20,22)
InChIKeyVFVQAJPWUZIXAB-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.71
Rot. Bonds4

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

2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4538966) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4538966
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C19H22N2O3S/c1-3-25(23,24)21-13-16-7-5-4-6-15(16)12-18(21)19(22)20-17-10-8-14(2)9-11-17/h4-11,18H,3,12-13H2,1-2H3,(H,20,22)
InChIKeyVFVQAJPWUZIXAB-UHFFFAOYSA-N
XLogP2.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4538966) is 2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VFVQAJPWUZIXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-25(23,24)21-13-16-7-5-4-6-15(16)12-18(21)19(22)20-17-10-8-14(2)9-11-17/h4-11,18H,3,12-13H2,1-2H3,(H,20,22).
What are the key properties of 2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4538966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).