N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H24N2O5S — CID 43008066

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24N2O5S/c1-2-29(25,26)23-14-17-6-4-3-5-16(17)12-18(23)21(24)22-13-15-7-8-19-20(11-15)28-10-9-27-19/h3-8,11,18H,2,9-10,12-14H2,1H3,(H,22,24)
InChIKeyKBQLPQGARHUYAW-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.85
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 43008066) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID43008066
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24N2O5S/c1-2-29(25,26)23-14-17-6-4-3-5-16(17)12-18(23)21(24)22-13-15-7-8-19-20(11-15)28-10-9-27-19/h3-8,11,18H,2,9-10,12-14H2,1H3,(H,22,24)
InChIKeyKBQLPQGARHUYAW-UHFFFAOYSA-N
XLogP1.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2431660
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46541087
(3S)-N-[(4-methoxyphenyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 7399275
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22581828
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362397
(3R)-2-ethylsulfonyl-N-[3-(phenylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 93276005
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethyl-2,3-dihydroindole-2-carboxamide
CID 41429174
N-(1,3-benzodioxol-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240294
(3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075507

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 43008066) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KBQLPQGARHUYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-2-29(25,26)23-14-17-6-4-3-5-16(17)12-18(23)21(24)22-13-15-7-8-19-20(11-15)28-10-9-27-19/h3-8,11,18H,2,9-10,12-14H2,1H3,(H,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 43008066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).