3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H24N2O3S — CID 15996005

IUPAC3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCS(=O)(=O)C1Cc2ccccc2CN1C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C21H24N2O3S/c1-27(25,26)20-13-16-8-2-3-9-17(16)14-23(20)21(24)22-19-12-6-10-15-7-4-5-11-18(15)19/h2-5,7-9,11,19-20H,6,10,12-14H2,1H3,(H,22,24)
InChIKeyDRIHMOOGGJPDHS-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.20
Rot. Bonds2

About 3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 15996005) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID15996005
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCS(=O)(=O)C1Cc2ccccc2CN1C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C21H24N2O3S/c1-27(25,26)20-13-16-8-2-3-9-17(16)14-23(20)21(24)22-19-12-6-10-15-7-4-5-11-18(15)19/h2-5,7-9,11,19-20H,6,10,12-14H2,1H3,(H,22,24)
InChIKeyDRIHMOOGGJPDHS-UHFFFAOYSA-N
XLogP3.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 15996005) is 3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CS(=O)(=O)C1Cc2ccccc2CN1C(=O)NC1CCCc2ccccc21.
What is the InChIKey of 3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is DRIHMOOGGJPDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-27(25,26)20-13-16-8-2-3-9-17(16)14-23(20)21(24)22-19-12-6-10-15-7-4-5-11-18(15)19/h2-5,7-9,11,19-20H,6,10,12-14H2,1H3,(H,22,24).
What are the key properties of 3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 15996005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).