[2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate

C23H22N4O6S — CID 69440532

IUPAC[2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
SMILESCC(=O)Nc1cccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4C3OC(N)=O)cn2)c1
InChIInChI=1S/C23H22N4O6S/c1-15(28)26-17-6-4-7-18(13-17)32-21-10-9-19(14-25-21)34(30,31)27-12-11-16-5-2-3-8-20(16)22(27)33-23(24)29/h2-10,13-14,22H,11-12H2,1H3,(H2,24,29)(H,26,28)
InChIKeyXQIRMUOSKNDPNI-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.17
Rot. Bonds6

About [2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate

[2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate (PubChem CID 69440532) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is [2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate.

Molecular Properties

Compound Name[2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
PubChem CID69440532
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name[2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
SMILESCC(=O)Nc1cccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4C3OC(N)=O)cn2)c1
InChIInChI=1S/C23H22N4O6S/c1-15(28)26-17-6-4-7-18(13-17)32-21-10-9-19(14-25-21)34(30,31)27-12-11-16-5-2-3-8-20(16)22(27)33-23(24)29/h2-10,13-14,22H,11-12H2,1H3,(H2,24,29)(H,26,28)
InChIKeyXQIRMUOSKNDPNI-UHFFFAOYSA-N
XLogP3.17
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate with MolForge

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Related Compounds

[(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87794286
[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69443517
[(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69440491
(1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955005
2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 143162066
[(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69439727
N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 110750745
[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87788534
[(1R)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87788508
N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
CID 5263955
[2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87793978
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23851218

Frequently Asked Questions

What is the IUPAC name of [2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The IUPAC name of [2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate (CID 69440532) is [2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate.
What is the SMILES notation for [2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The canonical SMILES for [2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate is CC(=O)Nc1cccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4C3OC(N)=O)cn2)c1.
What is the InChIKey of [2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The InChIKey is XQIRMUOSKNDPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-15(28)26-17-6-4-7-18(13-17)32-21-10-9-19(14-25-21)34(30,31)27-12-11-16-5-2-3-8-20(16)22(27)33-23(24)29/h2-10,13-14,22H,11-12H2,1H3,(H2,24,29)(H,26,28).
What are the key properties of [2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
[2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate has a molecular weight of 482.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate is sourced from PubChem (CID 69440532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).