N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C28H33F2N3O6S — CID 59129532

About N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59129532) has the molecular formula C28H33F2N3O6S and a molecular weight of 577.65 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 59129532
• Molecular Formula: C28H33F2N3O6S
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.21
• IUPAC Name: N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: CCS(=O)(=O)NC[C@H](O)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21
• InChI: InChI=1S/C28H33F2N3O6S/c1-5-40(36,37)31-15-20(34)16-33-21-8-7-19(12-17(21)13-24(33)26(2,3)4)32-25(35)27(10-11-27)18-6-9-22-23(14-18)39-28(29,30)38-22/h6-9,12-14,20,31,34H,5,10-11,15-16H2,1-4H3,(H,32,35)/t20-/m0/s1
• InChIKey: KYZJCDFSLVEVRI-FQEVSTJZSA-N
• XLogP: 4.23
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59129532) is N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CCS(=O)(=O)NC[C@H](O)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.

What is the InChIKey of N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is KYZJCDFSLVEVRI-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33F2N3O6S/c1-5-40(36,37)31-15-20(34)16-33-21-8-7-19(12-17(21)13-24(33)26(2,3)4)32-25(35)27(10-11-27)18-6-9-22-23(14-18)39-28(29,30)38-22/h6-9,12-14,20,31,34H,5,10-11,15-16H2,1-4H3,(H,32,35)/t20-/m0/s1.

What are the key properties of N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59129532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).