(3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline

C32H27FN4O4S2 — CID 92905547

IUPAC(3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
SMILESO=S(=O)(c1ccccc1)N1C[C@H]2c3ccccc3CCN2[C@@H]1c1cn(S(=O)(=O)c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C32H27FN4O4S2/c33-25-17-15-24(16-18-25)31-29(21-37(34-31)43(40,41)27-12-5-2-6-13-27)32-35-20-19-23-9-7-8-14-28(23)30(35)22-36(32)42(38,39)26-10-3-1-4-11-26/h1-18,21,30,32H,19-20,22H2/t30-,32-/m0/s1
InChIKeySZFBKVLEPNTRNK-CDZUIXILSA-N
MW614.72 g/mol
LogP5.23
Rot. Bonds6

About (3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline

(3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline (PubChem CID 92905547) has the molecular formula C32H27FN4O4S2 and a molecular weight of 614.72 g/mol. Its IUPAC name is (3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline.

Molecular Properties

Compound Name(3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
PubChem CID92905547
Molecular FormulaC32H27FN4O4S2
Molecular Weight614.72 g/mol
Exact Mass614.15
IUPAC Name(3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
SMILESO=S(=O)(c1ccccc1)N1C[C@H]2c3ccccc3CCN2[C@@H]1c1cn(S(=O)(=O)c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C32H27FN4O4S2/c33-25-17-15-24(16-18-25)31-29(21-37(34-31)43(40,41)27-12-5-2-6-13-27)32-35-20-19-23-9-7-8-14-28(23)30(35)22-36(32)42(38,39)26-10-3-1-4-11-26/h1-18,21,30,32H,19-20,22H2/t30-,32-/m0/s1
InChIKeySZFBKVLEPNTRNK-CDZUIXILSA-N
XLogP5.23
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
CID 92905545
2-(benzenesulfonyl)-3-phenyl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
CID 3652033
(3R,10bR)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
CID 92699000
2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
CID 3628584
[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69443517
12-(benzenesulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307720
(8aR,12aS,13aR)-12-(benzenesulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57113275
[(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
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 2920708
1-[(3R,10bR)-3-phenyl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinolin-2-yl]ethanone
CID 6540879
1-(benzenesulfonyl)-2-phenylaziridine
CID 576325

Frequently Asked Questions

What is the IUPAC name of (3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline?
The IUPAC name of (3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline (CID 92905547) is (3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline.
What is the SMILES notation for (3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline?
The canonical SMILES for (3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline is O=S(=O)(c1ccccc1)N1C[C@H]2c3ccccc3CCN2[C@@H]1c1cn(S(=O)(=O)c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of (3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline?
The InChIKey is SZFBKVLEPNTRNK-CDZUIXILSA-N. The full InChI is InChI=1S/C32H27FN4O4S2/c33-25-17-15-24(16-18-25)31-29(21-37(34-31)43(40,41)27-12-5-2-6-13-27)32-35-20-19-23-9-7-8-14-28(23)30(35)22-36(32)42(38,39)26-10-3-1-4-11-26/h1-18,21,30,32H,19-20,22H2/t30-,32-/m0/s1.
What are the key properties of (3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline?
(3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline has a molecular weight of 614.72 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10bR)-2-(benzenesulfonyl)-3-[1-(benzenesulfonyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline is sourced from PubChem (CID 92905547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).