N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H23ClN2O4S — CID 46541087

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C23H23ClN2O4S/c1-2-31(28,29)26-15-18-6-4-3-5-17(18)13-21(26)23(27)25-14-20-11-12-22(30-20)16-7-9-19(24)10-8-16/h3-12,21H,2,13-15H2,1H3,(H,25,27)
InChIKeyKJCSWSDSHSMLQL-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.99
Rot. Bonds6

About N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 46541087) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID46541087
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C23H23ClN2O4S/c1-2-31(28,29)26-15-18-6-4-3-5-17(18)13-21(26)23(27)25-14-20-11-12-22(30-20)16-7-9-19(24)10-8-16/h3-12,21H,2,13-15H2,1H3,(H,25,27)
InChIKeyKJCSWSDSHSMLQL-UHFFFAOYSA-N
XLogP3.99
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42896023
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008066
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46541475
(3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 33119829
2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53034838
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4802473
(3R)-2-ethylsulfonyl-N-[3-(phenylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 93276005
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3336070

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 46541087) is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KJCSWSDSHSMLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-2-31(28,29)26-15-18-6-4-3-5-17(18)13-21(26)23(27)25-14-20-11-12-22(30-20)16-7-9-19(24)10-8-16/h3-12,21H,2,13-15H2,1H3,(H,25,27).
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 458.97 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 46541087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).