[(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone

C29H27FN4O3S — CID 163862916

IUPAC[(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone
SMILESCc1cccc(S(=O)(=O)[C@H]2CCC3Cc4c(nnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1
InChIInChI=1S/C29H27FN4O3S/c1-19-5-4-6-23(15-19)38(36,37)24-13-8-20-16-27-26(32-33-34(27)22-11-9-21(30)10-12-22)18-29(20,17-24)28(35)25-7-2-3-14-31-25/h2-7,9-12,14-15,20,24H,8,13,16-18H2,1H3/t20?,24-,29+/m0/s1
InChIKeyXRAFOKITIPMDJM-YHXZLFBHSA-N
MW530.63 g/mol
LogP4.72
Rot. Bonds5

About [(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone

[(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone (PubChem CID 163862916) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone
PubChem CID163862916
Molecular FormulaC29H27FN4O3S
Molecular Weight530.63 g/mol
Exact Mass530.18
IUPAC Name[(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone
SMILESCc1cccc(S(=O)(=O)[C@H]2CCC3Cc4c(nnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1
InChIInChI=1S/C29H27FN4O3S/c1-19-5-4-6-23(15-19)38(36,37)24-13-8-20-16-27-26(32-33-34(27)22-11-9-21(30)10-12-22)18-29(20,17-24)28(35)25-7-2-3-14-31-25/h2-7,9-12,14-15,20,24H,8,13,16-18H2,1H3/t20?,24-,29+/m0/s1
InChIKeyXRAFOKITIPMDJM-YHXZLFBHSA-N
XLogP4.72
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone (CID 163862916) is [(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone is Cc1cccc(S(=O)(=O)[C@H]2CCC3Cc4c(nnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1.
What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone?
The InChIKey is XRAFOKITIPMDJM-YHXZLFBHSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-19-5-4-6-23(15-19)38(36,37)24-13-8-20-16-27-26(32-33-34(27)22-11-9-21(30)10-12-22)18-29(20,17-24)28(35)25-7-2-3-14-31-25/h2-7,9-12,14-15,20,24H,8,13,16-18H2,1H3/t20?,24-,29+/m0/s1.
What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone?
[(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 530.63 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 163862916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).