(3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline

C18H16F3IN2O2S — CID 40822523

IUPAC(3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESO=S(=O)(c1ccc(I)cc1)N1C[C@H]2CCCN2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H16F3IN2O2S/c19-18(20,21)12-3-8-16-17(10-12)23-9-1-2-14(23)11-24(16)27(25,26)15-6-4-13(22)5-7-15/h3-8,10,14H,1-2,9,11H2/t14-/m1/s1
InChIKeyKCGHMQPVUQOMKJ-CQSZACIVSA-N
MW508.30 g/mol
LogP4.49
Rot. Bonds2

About (3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline

(3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (PubChem CID 40822523) has the molecular formula C18H16F3IN2O2S and a molecular weight of 508.30 g/mol. Its IUPAC name is (3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name(3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
PubChem CID40822523
Molecular FormulaC18H16F3IN2O2S
Molecular Weight508.30 g/mol
Exact Mass507.99
IUPAC Name(3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESO=S(=O)(c1ccc(I)cc1)N1C[C@H]2CCCN2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H16F3IN2O2S/c19-18(20,21)12-3-8-16-17(10-12)23-9-1-2-14(23)11-24(16)27(25,26)15-6-4-13(22)5-7-15/h3-8,10,14H,1-2,9,11H2/t14-/m1/s1
InChIKeyKCGHMQPVUQOMKJ-CQSZACIVSA-N
XLogP4.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.30
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 6558107
(3aR)-5-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 40822525
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
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
(3S)-1-(4-iodophenyl)sulfonylpiperidin-3-ol
CID 71654100
thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone
CID 3803286
1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one
CID 46853680
(6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
CID 154658494
(6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile
CID 154658500
2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79923127
3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole
CID 60534914

Frequently Asked Questions

What is the IUPAC name of (3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The IUPAC name of (3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (CID 40822523) is (3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for (3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for (3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is O=S(=O)(c1ccc(I)cc1)N1C[C@H]2CCCN2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of (3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The InChIKey is KCGHMQPVUQOMKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16F3IN2O2S/c19-18(20,21)12-3-8-16-17(10-12)23-9-1-2-14(23)11-24(16)27(25,26)15-6-4-13(22)5-7-15/h3-8,10,14H,1-2,9,11H2/t14-/m1/s1.
What are the key properties of (3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
(3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline has a molecular weight of 508.30 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 40822523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).