3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide

C31H37F2N3O6S2 — CID 10326913

About 3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide

3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide (PubChem CID 10326913) has the molecular formula C31H37F2N3O6S2 and a molecular weight of 649.78 g/mol. Its IUPAC name is 3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide
• PubChem CID: 10326913
• Molecular Formula: C31H37F2N3O6S2
• Molecular Weight: 649.78 g/mol
• Exact Mass: 649.21
• IUPAC Name: 3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@@H](O)CN(CCc1cc(F)cc(F)c1)S(=O)(=O)c1cccc(C(=O)N(C)C)c1)CS(=O)(=O)C2
• InChI: InChI=1S/C31H37F2N3O6S2/c1-4-21-8-9-24-19-43(39,40)20-30(29(24)14-21)34-17-27(37)18-36(11-10-22-12-25(32)16-26(33)13-22)44(41,42)28-7-5-6-23(15-28)31(38)35(2)3/h5-9,12-16,27,30,34,37H,4,10-11,17-20H2,1-3H3/t27-,30+/m1/s1
• InChIKey: HTYXVKNNURBSQF-OFSOJUDTSA-N
• XLogP: 3.08
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.78
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide (CID 10326913) is 3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)CN(CCc1cc(F)cc(F)c1)S(=O)(=O)c1cccc(C(=O)N(C)C)c1)CS(=O)(=O)C2.

What is the InChIKey of 3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide?

The InChIKey is HTYXVKNNURBSQF-OFSOJUDTSA-N. The full InChI is InChI=1S/C31H37F2N3O6S2/c1-4-21-8-9-24-19-43(39,40)20-30(29(24)14-21)34-17-27(37)18-36(11-10-22-12-25(32)16-26(33)13-22)44(41,42)28-7-5-6-23(15-28)31(38)35(2)3/h5-9,12-16,27,30,34,37H,4,10-11,17-20H2,1-3H3/t27-,30+/m1/s1.

What are the key properties of 3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide?

3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide has a molecular weight of 649.78 g/mol, XLogP of 3.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,5-difluorophenyl)ethyl-[(2R)-3-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxypropyl]sulfamoyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 10326913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).