2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide

C20H27F2N3O3S — CID 70681101

IUPAC2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)Cn2ccc3cc(F)c(F)cc32)CC1
InChIInChI=1S/C20H27F2N3O3S/c1-13(2)29(27,28)23-11-14-3-5-16(6-4-14)24-20(26)12-25-8-7-15-9-17(21)18(22)10-19(15)25/h7-10,13-14,16,23H,3-6,11-12H2,1-2H3,(H,24,26)
InChIKeyBJDKAZXUAJAUTP-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.92
Rot. Bonds7

About 2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide

2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (PubChem CID 70681101) has the molecular formula C20H27F2N3O3S and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
PubChem CID70681101
Molecular FormulaC20H27F2N3O3S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Name2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)Cn2ccc3cc(F)c(F)cc32)CC1
InChIInChI=1S/C20H27F2N3O3S/c1-13(2)29(27,28)23-11-14-3-5-16(6-4-14)24-20(26)12-25-8-7-15-9-17(21)18(22)10-19(15)25/h7-10,13-14,16,23H,3-6,11-12H2,1-2H3,(H,24,26)
InChIKeyBJDKAZXUAJAUTP-UHFFFAOYSA-N
XLogP2.92
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (CID 70681101) is 2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is CC(C)S(=O)(=O)NCC1CCC(NC(=O)Cn2ccc3cc(F)c(F)cc32)CC1.
What is the InChIKey of 2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The InChIKey is BJDKAZXUAJAUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O3S/c1-13(2)29(27,28)23-11-14-3-5-16(6-4-14)24-20(26)12-25-8-7-15-9-17(21)18(22)10-19(15)25/h7-10,13-14,16,23H,3-6,11-12H2,1-2H3,(H,24,26).
What are the key properties of 2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide has a molecular weight of 427.52 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-difluoroindol-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 70681101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).