(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide

C25H32F2N2O3S — CID 11854133

IUPAC(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide
SMILESCc1cc(C(C)NC(=O)[C@@H]2CC2(C)c2cc(F)c(C(C)(C)C)c(F)c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C25H32F2N2O3S/c1-14-10-16(8-9-21(14)29-33(7,31)32)15(2)28-23(30)18-13-25(18,6)17-11-19(26)22(20(27)12-17)24(3,4)5/h8-12,15,18,29H,13H2,1-7H3,(H,28,30)/t15?,18-,25?/m0/s1
InChIKeySTHYUEVWZUNIII-CLEJVJKTSA-N
MW478.61 g/mol
LogP5.10
Rot. Bonds6

About (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide

(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 11854133) has the molecular formula C25H32F2N2O3S and a molecular weight of 478.61 g/mol. Its IUPAC name is (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide
PubChem CID11854133
Molecular FormulaC25H32F2N2O3S
Molecular Weight478.61 g/mol
Exact Mass478.21
IUPAC Name(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide
SMILESCc1cc(C(C)NC(=O)[C@@H]2CC2(C)c2cc(F)c(C(C)(C)C)c(F)c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C25H32F2N2O3S/c1-14-10-16(8-9-21(14)29-33(7,31)32)15(2)28-23(30)18-13-25(18,6)17-11-19(26)22(20(27)12-17)24(3,4)5/h8-12,15,18,29H,13H2,1-7H3,(H,28,30)/t15?,18-,25?/m0/s1
InChIKeySTHYUEVWZUNIII-CLEJVJKTSA-N
XLogP5.10
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide
CID 11854134
(1R)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 44816706
trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 66555470
(1R)-N-[1-[3-ethyl-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 11855167
(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]cyclopropane-1-carboxamide
CID 44816361
N-[(1R)-1-[4-(ethoxyamino)-3-methylphenyl]ethyl]-2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
CID 143348407
2-(6-tert-butyl-2-chloro-3-pyridinyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]cyclopropane-1-carboxamide
CID 91002937
N-[4-[1-(chloroamino)ethyl]-2-methylphenyl]methanesulfonamide
CID 89245904
N-[1-(4-fluorophenyl)ethyl]-4-(methanesulfonamido)-3-methylbenzamide
CID 53281833
2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide
CID 21097437
[4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid
CID 174536799
4-(methanesulfonamido)-3-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 133190622

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide (CID 11854133) is (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide is Cc1cc(C(C)NC(=O)[C@@H]2CC2(C)c2cc(F)c(C(C)(C)C)c(F)c2)ccc1NS(C)(=O)=O.
What is the InChIKey of (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is STHYUEVWZUNIII-CLEJVJKTSA-N. The full InChI is InChI=1S/C25H32F2N2O3S/c1-14-10-16(8-9-21(14)29-33(7,31)32)15(2)28-23(30)18-13-25(18,6)17-11-19(26)22(20(27)12-17)24(3,4)5/h8-12,15,18,29H,13H2,1-7H3,(H,28,30)/t15?,18-,25?/m0/s1.
What are the key properties of (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide?
(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 478.61 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 11854133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).