N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

C16H21F2N3OS — CID 90415655

IUPACN-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cn(-c2cc(F)c([C@H](C)NS(=O)C(C)(C)C)cc2F)cn1
InChIInChI=1S/C16H21F2N3OS/c1-10-8-21(9-19-10)15-7-13(17)12(6-14(15)18)11(2)20-23(22)16(3,4)5/h6-9,11,20H,1-5H3/t11-,23?/m0/s1
InChIKeyWTIJZZCMCQKUNA-OLECLEPYSA-N
MW341.43 g/mol
LogP3.57
Rot. Bonds4

About N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 90415655) has the molecular formula C16H21F2N3OS and a molecular weight of 341.43 g/mol. Its IUPAC name is N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID90415655
Molecular FormulaC16H21F2N3OS
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC NameN-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cn(-c2cc(F)c([C@H](C)NS(=O)C(C)(C)C)cc2F)cn1
InChIInChI=1S/C16H21F2N3OS/c1-10-8-21(9-19-10)15-7-13(17)12(6-14(15)18)11(2)20-23(22)16(3,4)5/h6-9,11,20H,1-5H3/t11-,23?/m0/s1
InChIKeyWTIJZZCMCQKUNA-OLECLEPYSA-N
XLogP3.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 90347558
(R)-N-[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 169081085
N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 121432530
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90454356
(R)-N-[(1S)-1-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 170699658
(R)-N-[(1R)-1-(4-chloro-5-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163278122
(R)-N-[(1S)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 90347565
(S)-N-[(1R)-1-(5-cyclopropyl-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 170942635
(R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 118230707
N-[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 89479061

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 90415655) is N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is Cc1cn(-c2cc(F)c([C@H](C)NS(=O)C(C)(C)C)cc2F)cn1.
What is the InChIKey of N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is WTIJZZCMCQKUNA-OLECLEPYSA-N. The full InChI is InChI=1S/C16H21F2N3OS/c1-10-8-21(9-19-10)15-7-13(17)12(6-14(15)18)11(2)20-23(22)16(3,4)5/h6-9,11,20H,1-5H3/t11-,23?/m0/s1.
What are the key properties of N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 341.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90415655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).