(3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline

C18H16F4N2O2S — CID 6558107

IUPAC(3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESO=S(=O)(c1ccc(F)cc1)N1C[C@H]2CCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H16F4N2O2S/c19-13-4-6-15(7-5-13)27(25,26)24-11-14-2-1-9-23(14)16-8-3-12(10-17(16)24)18(20,21)22/h3-8,10,14H,1-2,9,11H2/t14-/m1/s1
InChIKeyDUFZLDQMWSIWOF-CQSZACIVSA-N
MW400.40 g/mol
LogP4.02
Rot. Bonds2

About (3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline

(3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (PubChem CID 6558107) has the molecular formula C18H16F4N2O2S and a molecular weight of 400.40 g/mol. Its IUPAC name is (3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name(3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
PubChem CID6558107
Molecular FormulaC18H16F4N2O2S
Molecular Weight400.40 g/mol
Exact Mass400.09
IUPAC Name(3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESO=S(=O)(c1ccc(F)cc1)N1C[C@H]2CCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H16F4N2O2S/c19-13-4-6-15(7-5-13)27(25,26)24-11-14-2-1-9-23(14)16-8-3-12(10-17(16)24)18(20,21)22/h3-8,10,14H,1-2,9,11H2/t14-/m1/s1
InChIKeyDUFZLDQMWSIWOF-CQSZACIVSA-N
XLogP4.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 40822523
5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 3811411
(3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 155021247
(3aR)-5-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 40822525
1-cyclopropyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydroquinoxaline
CID 110715217
(6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
CID 154658494
thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone
CID 3803286
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
(6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile
CID 154658500
(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
CID 154658488
(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
CID 166937052
N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide
CID 134312328

Frequently Asked Questions

What is the IUPAC name of (3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The IUPAC name of (3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (CID 6558107) is (3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for (3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for (3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is O=S(=O)(c1ccc(F)cc1)N1C[C@H]2CCCN2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of (3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The InChIKey is DUFZLDQMWSIWOF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16F4N2O2S/c19-13-4-6-15(7-5-13)27(25,26)24-11-14-2-1-9-23(14)16-8-3-12(10-17(16)24)18(20,21)22/h3-8,10,14H,1-2,9,11H2/t14-/m1/s1.
What are the key properties of (3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
(3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline has a molecular weight of 400.40 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 6558107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).