[(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate

C46H37NO4S — CID 102485731

IUPAC[(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate
SMILESCc1ccc(S(=O)(=O)N2CC3=C(c4ccccc4)[C@@](OC(=O)c4ccccc4)(c4ccccc4)C3=C(c3ccccc3)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C46H37NO4S/c1-33-27-29-39(30-28-33)52(49,50)47-32-40-43(36-21-11-4-12-22-36)46(38-25-15-6-16-26-38,51-45(48)37-23-13-5-14-24-37)44(40)42(35-19-9-3-10-20-35)41(47)31-34-17-7-2-8-18-34/h2-30,41H,31-32H2,1H3/t41-,46-/m0/s1
InChIKeyGYYROISIYLTBIE-UYKAELIGSA-N
MW699.87 g/mol
LogP9.28
Rot. Bonds9

About [(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate

[(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate (PubChem CID 102485731) has the molecular formula C46H37NO4S and a molecular weight of 699.87 g/mol. Its IUPAC name is [(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate.

Molecular Properties

Compound Name[(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate
PubChem CID102485731
Molecular FormulaC46H37NO4S
Molecular Weight699.87 g/mol
Exact Mass699.24
IUPAC Name[(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate
SMILESCc1ccc(S(=O)(=O)N2CC3=C(c4ccccc4)[C@@](OC(=O)c4ccccc4)(c4ccccc4)C3=C(c3ccccc3)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C46H37NO4S/c1-33-27-29-39(30-28-33)52(49,50)47-32-40-43(36-21-11-4-12-22-36)46(38-25-15-6-16-26-38,51-45(48)37-23-13-5-14-24-37)44(40)42(35-19-9-3-10-20-35)41(47)31-34-17-7-2-8-18-34/h2-30,41H,31-32H2,1H3/t41-,46-/m0/s1
InChIKeyGYYROISIYLTBIE-UYKAELIGSA-N
XLogP9.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.87
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate?
The IUPAC name of [(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate (CID 102485731) is [(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate.
What is the SMILES notation for [(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate?
The canonical SMILES for [(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate is Cc1ccc(S(=O)(=O)N2CC3=C(c4ccccc4)[C@@](OC(=O)c4ccccc4)(c4ccccc4)C3=C(c3ccccc3)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of [(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate?
The InChIKey is GYYROISIYLTBIE-UYKAELIGSA-N. The full InChI is InChI=1S/C46H37NO4S/c1-33-27-29-39(30-28-33)52(49,50)47-32-40-43(36-21-11-4-12-22-36)46(38-25-15-6-16-26-38,51-45(48)37-23-13-5-14-24-37)44(40)42(35-19-9-3-10-20-35)41(47)31-34-17-7-2-8-18-34/h2-30,41H,31-32H2,1H3/t41-,46-/m0/s1.
What are the key properties of [(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate?
[(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate has a molecular weight of 699.87 g/mol, XLogP of 9.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate is sourced from PubChem (CID 102485731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).