N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide

C27H42F2N2O4S2 — CID 161016936

IUPACN-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1ccc(OC(F)F)cc1.CCOc1ccc(C(C)NS(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H23NO2S.C13H19F2NO2S/c1-6-17-13-9-7-12(8-10-13)11(2)15-18(16)14(3,4)5;1-9(16-19(17)13(2,3)4)10-5-7-11(8-6-10)18-12(14)15/h7-11,15H,6H2,1-5H3;5-9,12,16H,1-4H3
InChIKeyTXVRUPNRYWPQFY-UHFFFAOYSA-N
MW560.77 g/mol
LogP6.60
Rot. Bonds10

About N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 161016936) has the molecular formula C27H42F2N2O4S2 and a molecular weight of 560.77 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID161016936
Molecular FormulaC27H42F2N2O4S2
Molecular Weight560.77 g/mol
Exact Mass560.26
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1ccc(OC(F)F)cc1.CCOc1ccc(C(C)NS(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H23NO2S.C13H19F2NO2S/c1-6-17-13-9-7-12(8-10-13)11(2)15-18(16)14(3,4)5;1-9(16-19(17)13(2,3)4)10-5-7-11(8-6-10)18-12(14)15/h7-11,15H,6H2,1-5H3;5-9,12,16H,1-4H3
InChIKeyTXVRUPNRYWPQFY-UHFFFAOYSA-N
XLogP6.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 69247038
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414582
(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414588
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536135
N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163283842
(R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 118230707
1-(4-ethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719782
(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 86732639
1-(difluoromethoxy)-4-[2-(4-ethoxyphenyl)ethyl]benzene
CID 19436101
1-[4-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590705
2-methyl-N-[1-(4-propoxyphenyl)propyl]propane-2-sulfinamide
CID 69247044
(1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine
CID 89207629

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 161016936) is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide is CC(NS(=O)C(C)(C)C)c1ccc(OC(F)F)cc1.CCOc1ccc(C(C)NS(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is TXVRUPNRYWPQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S.C13H19F2NO2S/c1-6-17-13-9-7-12(8-10-13)11(2)15-18(16)14(3,4)5;1-9(16-19(17)13(2,3)4)10-5-7-11(8-6-10)18-12(14)15/h7-11,15H,6H2,1-5H3;5-9,12,16H,1-4H3.
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 560.77 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 161016936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).