2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide

C26H29F4N3O4S — CID 127028284

IUPAC2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(-c2c(C(N)=O)c3cc(F)c(OC(F)F)cc3n2C2CCCCC2)c(F)c1
InChIInChI=1S/C26H29F4N3O4S/c1-26(2,3)38(35,36)32-14-9-10-16(18(27)11-14)23-22(24(31)34)17-12-19(28)21(37-25(29)30)13-20(17)33(23)15-7-5-4-6-8-15/h9-13,15,25,32H,4-8H2,1-3H3,(H2,31,34)
InChIKeyDUGHOSNYUCLBTI-UHFFFAOYSA-N
MW555.59 g/mol
LogP6.33
Rot. Bonds7

About 2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide

2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide (PubChem CID 127028284) has the molecular formula C26H29F4N3O4S and a molecular weight of 555.59 g/mol. Its IUPAC name is 2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide.

Molecular Properties

Compound Name2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide
PubChem CID127028284
Molecular FormulaC26H29F4N3O4S
Molecular Weight555.59 g/mol
Exact Mass555.18
IUPAC Name2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(-c2c(C(N)=O)c3cc(F)c(OC(F)F)cc3n2C2CCCCC2)c(F)c1
InChIInChI=1S/C26H29F4N3O4S/c1-26(2,3)38(35,36)32-14-9-10-16(18(27)11-14)23-22(24(31)34)17-12-19(28)21(37-25(29)30)13-20(17)33(23)15-7-5-4-6-8-15/h9-13,15,25,32H,4-8H2,1-3H3,(H2,31,34)
InChIKeyDUGHOSNYUCLBTI-UHFFFAOYSA-N
XLogP6.33
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide?
The IUPAC name of 2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide (CID 127028284) is 2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide.
What is the SMILES notation for 2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide?
The canonical SMILES for 2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide is CC(C)(C)S(=O)(=O)Nc1ccc(-c2c(C(N)=O)c3cc(F)c(OC(F)F)cc3n2C2CCCCC2)c(F)c1.
What is the InChIKey of 2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide?
The InChIKey is DUGHOSNYUCLBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N3O4S/c1-26(2,3)38(35,36)32-14-9-10-16(18(27)11-14)23-22(24(31)34)17-12-19(28)21(37-25(29)30)13-20(17)33(23)15-7-5-4-6-8-15/h9-13,15,25,32H,4-8H2,1-3H3,(H2,31,34).
What are the key properties of 2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide?
2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide has a molecular weight of 555.59 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tert-butylsulfonylamino)-2-fluorophenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide is sourced from PubChem (CID 127028284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).