(1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline

C24H22BrFN2O2S — CID 162415799

IUPAC(1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3F)N3c4ccc(Br)cc4CC[C@H]32)cc1
InChIInChI=1S/C24H22BrFN2O2S/c1-16-6-10-19(11-7-16)31(29,30)27-15-23(20-4-2-3-5-21(20)26)28-22-12-9-18(25)14-17(22)8-13-24(27)28/h2-7,9-12,14,23-24H,8,13,15H2,1H3/t23-,24+/m1/s1
InChIKeyGDKXOJKPLNZUIZ-RPWUZVMVSA-N
MW501.42 g/mol
LogP5.42
Rot. Bonds3

About (1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline

(1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline (PubChem CID 162415799) has the molecular formula C24H22BrFN2O2S and a molecular weight of 501.42 g/mol. Its IUPAC name is (1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline.

Molecular Properties

Compound Name(1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline
PubChem CID162415799
Molecular FormulaC24H22BrFN2O2S
Molecular Weight501.42 g/mol
Exact Mass500.06
IUPAC Name(1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3F)N3c4ccc(Br)cc4CC[C@H]32)cc1
InChIInChI=1S/C24H22BrFN2O2S/c1-16-6-10-19(11-7-16)31(29,30)27-15-23(20-4-2-3-5-21(20)26)28-22-12-9-18(25)14-17(22)8-13-24(27)28/h2-7,9-12,14,23-24H,8,13,15H2,1H3/t23-,24+/m1/s1
InChIKeyGDKXOJKPLNZUIZ-RPWUZVMVSA-N
XLogP5.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline?
The IUPAC name of (1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline (CID 162415799) is (1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline.
What is the SMILES notation for (1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline?
The canonical SMILES for (1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline is Cc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3F)N3c4ccc(Br)cc4CC[C@H]32)cc1.
What is the InChIKey of (1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline?
The InChIKey is GDKXOJKPLNZUIZ-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H22BrFN2O2S/c1-16-6-10-19(11-7-16)31(29,30)27-15-23(20-4-2-3-5-21(20)26)28-22-12-9-18(25)14-17(22)8-13-24(27)28/h2-7,9-12,14,23-24H,8,13,15H2,1H3/t23-,24+/m1/s1.
What are the key properties of (1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline?
(1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline has a molecular weight of 501.42 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline is sourced from PubChem (CID 162415799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).