(4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

C29H34N2O5S — CID 133069983

About (4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

(4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (PubChem CID 133069983) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is (4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
• PubChem CID: 133069983
• Molecular Formula: C29H34N2O5S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.22
• IUPAC Name: (4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
• SMILES: CCN1CCCCN(S(=O)(=O)c2cccc(OC)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
• InChI: InChI=1S/C29H34N2O5S/c1-3-30-18-9-10-19-31(37(33,34)26-15-11-14-25(21-26)35-2)24(20-23-12-5-4-6-13-23)22-36-28-17-8-7-16-27(28)29(30)32/h4-8,11-17,21,24H,3,9-10,18-20,22H2,1-2H3/t24-/m0/s1
• InChIKey: HLTCUJCCSYMECN-DEOSSOPVSA-N
• XLogP: 4.63
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?

The IUPAC name of (4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (CID 133069983) is (4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-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-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?

The canonical SMILES for (4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is CCN1CCCCN(S(=O)(=O)c2cccc(OC)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O.

What is the InChIKey of (4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?

The InChIKey is HLTCUJCCSYMECN-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-3-30-18-9-10-19-31(37(33,34)26-15-11-14-25(21-26)35-2)24(20-23-12-5-4-6-13-23)22-36-28-17-8-7-16-27(28)29(30)32/h4-8,11-17,21,24H,3,9-10,18-20,22H2,1-2H3/t24-/m0/s1.

What are the key properties of (4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?

(4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one has a molecular weight of 522.67 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is sourced from PubChem (CID 133069983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).