(6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

C20H19F3N2O4S — CID 70975866

IUPAC(6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2C[C@H]3CN(c4ccc(OC(F)(F)F)cc4)C(=O)N3C2)cc1
InChIInChI=1S/C20H19F3N2O4S/c1-13-2-8-17(9-3-13)30(27,28)18-10-15-11-24(19(26)25(15)12-18)14-4-6-16(7-5-14)29-20(21,22)23/h2-9,15,18H,10-12H2,1H3/t15-,18+/m0/s1
InChIKeyIIKMDIQTYPXUEL-MAUKXSAKSA-N
MW440.44 g/mol
LogP3.75
Rot. Bonds4

About (6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

(6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 70975866) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is (6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID70975866
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name(6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2C[C@H]3CN(c4ccc(OC(F)(F)F)cc4)C(=O)N3C2)cc1
InChIInChI=1S/C20H19F3N2O4S/c1-13-2-8-17(9-3-13)30(27,28)18-10-15-11-24(19(26)25(15)12-18)14-4-6-16(7-5-14)29-20(21,22)23/h2-9,15,18H,10-12H2,1H3/t15-,18+/m0/s1
InChIKeyIIKMDIQTYPXUEL-MAUKXSAKSA-N
XLogP3.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 70975866) is (6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is Cc1ccc(S(=O)(=O)[C@@H]2C[C@H]3CN(c4ccc(OC(F)(F)F)cc4)C(=O)N3C2)cc1.
What is the InChIKey of (6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is IIKMDIQTYPXUEL-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c1-13-2-8-17(9-3-13)30(27,28)18-10-15-11-24(19(26)25(15)12-18)14-4-6-16(7-5-14)29-20(21,22)23/h2-9,15,18H,10-12H2,1H3/t15-,18+/m0/s1.
What are the key properties of (6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
(6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 440.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 70975866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).