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

C18H18F2N2O3S — CID 4297591

IUPACN-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O3S/c1-2-26(24,25)22-11-13-6-4-3-5-12(13)9-17(22)18(23)21-14-7-8-15(19)16(20)10-14/h3-8,10,17H,2,9,11H2,1H3,(H,21,23)
InChIKeyXDNMWXGHEFOTDR-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.68
Rot. Bonds4

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

N-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4297591) has the molecular formula C18H18F2N2O3S and a molecular weight of 380.42 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4297591
Molecular FormulaC18H18F2N2O3S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC NameN-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O3S/c1-2-26(24,25)22-11-13-6-4-3-5-12(13)9-17(22)18(23)21-14-7-8-15(19)16(20)10-14/h3-8,10,17H,2,9,11H2,1H3,(H,21,23)
InChIKeyXDNMWXGHEFOTDR-UHFFFAOYSA-N
XLogP2.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4297591) is N-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XDNMWXGHEFOTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3S/c1-2-26(24,25)22-11-13-6-4-3-5-12(13)9-17(22)18(23)21-14-7-8-15(19)16(20)10-14/h3-8,10,17H,2,9,11H2,1H3,(H,21,23).
What are the key properties of N-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4297591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).