(4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione

C16H17NO4S — CID 102069126

IUPAC(4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3CC(=O)CC=C3C2=O)cc1
InChIInChI=1S/C16H17NO4S/c1-11-2-5-14(6-3-11)22(20,21)17-9-8-12-10-13(18)4-7-15(12)16(17)19/h2-3,5-7,12H,4,8-10H2,1H3/t12-/m1/s1
InChIKeyDISQZLFGQPXTCK-GFCCVEGCSA-N
MW319.38 g/mol
LogP1.82
Rot. Bonds2

About (4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione

(4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione (PubChem CID 102069126) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione.

Molecular Properties

Compound Name(4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione
PubChem CID102069126
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3CC(=O)CC=C3C2=O)cc1
InChIInChI=1S/C16H17NO4S/c1-11-2-5-14(6-3-11)22(20,21)17-9-8-12-10-13(18)4-7-15(12)16(17)19/h2-3,5-7,12H,4,8-10H2,1H3/t12-/m1/s1
InChIKeyDISQZLFGQPXTCK-GFCCVEGCSA-N
XLogP1.82
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole
CID 102483049
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine
CID 175652484
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 82247239
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
(6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one
CID 122209262
(4S)-4-[dimethyl(phenyl)silyl]-1-(4-methylphenyl)sulfonylpiperidin-2-one
CID 135063034
tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 132966939
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425

Frequently Asked Questions

What is the IUPAC name of (4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione?
The IUPAC name of (4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione (CID 102069126) is (4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione.
What is the SMILES notation for (4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione?
The canonical SMILES for (4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione is Cc1ccc(S(=O)(=O)N2CC[C@@H]3CC(=O)CC=C3C2=O)cc1.
What is the InChIKey of (4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione?
The InChIKey is DISQZLFGQPXTCK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11-2-5-14(6-3-11)22(20,21)17-9-8-12-10-13(18)4-7-15(12)16(17)19/h2-3,5-7,12H,4,8-10H2,1H3/t12-/m1/s1.
What are the key properties of (4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione?
(4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione has a molecular weight of 319.38 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione is sourced from PubChem (CID 102069126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).