N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

C15H20F2N2O3S — CID 71859203

IUPACN-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCS(=O)(=O)CC(C)NC(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C15H20F2N2O3S/c1-3-23(21,22)9-10(2)18-15(20)19-7-6-11-12(8-19)14(17)5-4-13(11)16/h4-5,10H,3,6-9H2,1-2H3,(H,18,20)
InChIKeyVOQMDJLVNWTZLV-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.86
Rot. Bonds4

About N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71859203) has the molecular formula C15H20F2N2O3S and a molecular weight of 346.40 g/mol. Its IUPAC name is N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71859203
Molecular FormulaC15H20F2N2O3S
Molecular Weight346.40 g/mol
Exact Mass346.12
IUPAC NameN-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCS(=O)(=O)CC(C)NC(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C15H20F2N2O3S/c1-3-23(21,22)9-10(2)18-15(20)19-7-6-11-12(8-19)14(17)5-4-13(11)16/h4-5,10H,3,6-9H2,1-2H3,(H,18,20)
InChIKeyVOQMDJLVNWTZLV-UHFFFAOYSA-N
XLogP1.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71859203) is N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCS(=O)(=O)CC(C)NC(=O)N1CCc2c(F)ccc(F)c2C1.
What is the InChIKey of N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VOQMDJLVNWTZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3S/c1-3-23(21,22)9-10(2)18-15(20)19-7-6-11-12(8-19)14(17)5-4-13(11)16/h4-5,10H,3,6-9H2,1-2H3,(H,18,20).
What are the key properties of N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 346.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpropan-2-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71859203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).