(4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

C27H29ClN2O4S — CID 133070452

About (4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

(4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (PubChem CID 133070452) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is (4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
• PubChem CID: 133070452
• Molecular Formula: C27H29ClN2O4S
• Molecular Weight: 513.06 g/mol
• Exact Mass: 512.15
• IUPAC Name: (4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
• SMILES: CN1CCCCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
• InChI: InChI=1S/C27H29ClN2O4S/c1-29-17-7-8-18-30(35(32,33)24-15-13-22(28)14-16-24)23(19-21-9-3-2-4-10-21)20-34-26-12-6-5-11-25(26)27(29)31/h2-6,9-16,23H,7-8,17-20H2,1H3/t23-/m0/s1
• InChIKey: IASYIXUAHNBAPO-QHCPKHFHSA-N
• XLogP: 4.89
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.06
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?

The IUPAC name of (4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (CID 133070452) is (4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

What is the SMILES notation for (4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?

The canonical SMILES for (4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is CN1CCCCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O.

What is the InChIKey of (4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?

The InChIKey is IASYIXUAHNBAPO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-29-17-7-8-18-30(35(32,33)24-15-13-22(28)14-16-24)23(19-21-9-3-2-4-10-21)20-34-26-12-6-5-11-25(26)27(29)31/h2-6,9-16,23H,7-8,17-20H2,1H3/t23-/m0/s1.

What are the key properties of (4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?

(4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one has a molecular weight of 513.06 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is sourced from PubChem (CID 133070452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).