ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate

C30H35NO6S — CID 18503961

About ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate

ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate (PubChem CID 18503961) has the molecular formula C30H35NO6S and a molecular weight of 537.68 g/mol. Its IUPAC name is ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate.

Molecular Properties

• Compound Name: ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate
• PubChem CID: 18503961
• Molecular Formula: C30H35NO6S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.22
• IUPAC Name: ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate
• SMILES: CCOC(=O)C(C)(C)CCCc1cccc(C2Oc3cccc(OC)c3-c3ccc(CS(N)(=O)=O)cc32)c1
• InChI: InChI=1S/C30H35NO6S/c1-5-36-29(32)30(2,3)16-8-10-20-9-6-11-22(17-20)28-24-18-21(19-38(31,33)34)14-15-23(24)27-25(35-4)12-7-13-26(27)37-28/h6-7,9,11-15,17-18,28H,5,8,10,16,19H2,1-4H3,(H2,31,33,34)
• InChIKey: TZFNOPFPXBTYCQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 104.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate?

The IUPAC name of ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate (CID 18503961) is ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate.

What is the SMILES notation for ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate?

The canonical SMILES for ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate is CCOC(=O)C(C)(C)CCCc1cccc(C2Oc3cccc(OC)c3-c3ccc(CS(N)(=O)=O)cc32)c1.

What is the InChIKey of ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate?

The InChIKey is TZFNOPFPXBTYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO6S/c1-5-36-29(32)30(2,3)16-8-10-20-9-6-11-22(17-20)28-24-18-21(19-38(31,33)34)14-15-23(24)27-25(35-4)12-7-13-26(27)37-28/h6-7,9,11-15,17-18,28H,5,8,10,16,19H2,1-4H3,(H2,31,33,34).

What are the key properties of ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate?

ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate has a molecular weight of 537.68 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate is sourced from PubChem (CID 18503961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).