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

C27H32F3N3O4S — CID 127028285

IUPAC2-[4-(tert-butylsulfonylamino)-2-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide
SMILESCc1cc(NS(=O)(=O)C(C)(C)C)ccc1-c1c(C(N)=O)c2cc(F)c(OC(F)F)cc2n1C1CCCCC1
InChIInChI=1S/C27H32F3N3O4S/c1-15-12-16(32-38(35,36)27(2,3)4)10-11-18(15)24-23(25(31)34)19-13-20(28)22(37-26(29)30)14-21(19)33(24)17-8-6-5-7-9-17/h10-14,17,26,32H,5-9H2,1-4H3,(H2,31,34)
InChIKeyYIAFSOBTZXMKLU-UHFFFAOYSA-N
MW551.63 g/mol
LogP6.50
Rot. Bonds7

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

2-[4-(tert-butylsulfonylamino)-2-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide (PubChem CID 127028285) has the molecular formula C27H32F3N3O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is 2-[4-(tert-butylsulfonylamino)-2-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide.

Molecular Properties

Compound Name2-[4-(tert-butylsulfonylamino)-2-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide
PubChem CID127028285
Molecular FormulaC27H32F3N3O4S
Molecular Weight551.63 g/mol
Exact Mass551.21
IUPAC Name2-[4-(tert-butylsulfonylamino)-2-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide
SMILESCc1cc(NS(=O)(=O)C(C)(C)C)ccc1-c1c(C(N)=O)c2cc(F)c(OC(F)F)cc2n1C1CCCCC1
InChIInChI=1S/C27H32F3N3O4S/c1-15-12-16(32-38(35,36)27(2,3)4)10-11-18(15)24-23(25(31)34)19-13-20(28)22(37-26(29)30)14-21(19)33(24)17-8-6-5-7-9-17/h10-14,17,26,32H,5-9H2,1-4H3,(H2,31,34)
InChIKeyYIAFSOBTZXMKLU-UHFFFAOYSA-N
XLogP6.50
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 56.50
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-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide?
The IUPAC name of 2-[4-(tert-butylsulfonylamino)-2-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide (CID 127028285) is 2-[4-(tert-butylsulfonylamino)-2-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide.
What is the SMILES notation for 2-[4-(tert-butylsulfonylamino)-2-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide?
The canonical SMILES for 2-[4-(tert-butylsulfonylamino)-2-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide is Cc1cc(NS(=O)(=O)C(C)(C)C)ccc1-c1c(C(N)=O)c2cc(F)c(OC(F)F)cc2n1C1CCCCC1.
What is the InChIKey of 2-[4-(tert-butylsulfonylamino)-2-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide?
The InChIKey is YIAFSOBTZXMKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O4S/c1-15-12-16(32-38(35,36)27(2,3)4)10-11-18(15)24-23(25(31)34)19-13-20(28)22(37-26(29)30)14-21(19)33(24)17-8-6-5-7-9-17/h10-14,17,26,32H,5-9H2,1-4H3,(H2,31,34).
What are the key properties of 2-[4-(tert-butylsulfonylamino)-2-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide?
2-[4-(tert-butylsulfonylamino)-2-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide has a molecular weight of 551.63 g/mol, XLogP of 6.50, 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-methylphenyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide is sourced from PubChem (CID 127028285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).