[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone

C31H28FN3O3S — CID 163482024

IUPAC[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
SMILESCc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)cc1
InChIInChI=1S/C31H28FN3O3S/c1-20-3-10-25(11-4-20)39(37,38)26-12-5-22-16-29-28(34-19-35(29)24-8-6-23(32)7-9-24)18-31(22,17-26)30(36)27-15-21(2)13-14-33-27/h3-4,6-11,13-16,19,26H,5,12,17-18H2,1-2H3/t26-,31+/m0/s1
InChIKeyBKIHIBJXEBRULK-SUYBVONHSA-N
MW541.65 g/mol
LogP5.86
Rot. Bonds5

About [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone

[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (PubChem CID 163482024) has the molecular formula C31H28FN3O3S and a molecular weight of 541.65 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
PubChem CID163482024
Molecular FormulaC31H28FN3O3S
Molecular Weight541.65 g/mol
Exact Mass541.18
IUPAC Name[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
SMILESCc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)cc1
InChIInChI=1S/C31H28FN3O3S/c1-20-3-10-25(11-4-20)39(37,38)26-12-5-22-16-29-28(34-19-35(29)24-8-6-23(32)7-9-24)18-31(22,17-26)30(36)27-15-21(2)13-14-33-27/h3-4,6-11,13-16,19,26H,5,12,17-18H2,1-2H3/t26-,31+/m0/s1
InChIKeyBKIHIBJXEBRULK-SUYBVONHSA-N
XLogP5.86
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (CID 163482024) is [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone is Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)cc1.
What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The InChIKey is BKIHIBJXEBRULK-SUYBVONHSA-N. The full InChI is InChI=1S/C31H28FN3O3S/c1-20-3-10-25(11-4-20)39(37,38)26-12-5-22-16-29-28(34-19-35(29)24-8-6-23(32)7-9-24)18-31(22,17-26)30(36)27-15-21(2)13-14-33-27/h3-4,6-11,13-16,19,26H,5,12,17-18H2,1-2H3/t26-,31+/m0/s1.
What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?
[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone has a molecular weight of 541.65 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 163482024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).