(S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide

C18H27BF3NO3S — CID 142754376

IUPAC(S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F
InChIInChI=1S/C18H27BF3NO3S/c1-15(2,3)27(24)23-14(18(20,21)22)12-8-10-13(11-9-12)19-25-16(4,5)17(6,7)26-19/h8-11,14,23H,1-7H3/t14-,27+/m1/s1
InChIKeyARCMTYUUTQWCMC-ASHKIFAZSA-N
MW405.29 g/mol
LogP3.64
Rot. Bonds4

About (S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide

(S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide (PubChem CID 142754376) has the molecular formula C18H27BF3NO3S and a molecular weight of 405.29 g/mol. Its IUPAC name is (S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide
PubChem CID142754376
Molecular FormulaC18H27BF3NO3S
Molecular Weight405.29 g/mol
Exact Mass405.18
IUPAC Name(S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F
InChIInChI=1S/C18H27BF3NO3S/c1-15(2,3)27(24)23-14(18(20,21)22)12-8-10-13(11-9-12)19-25-16(4,5)17(6,7)26-19/h8-11,14,23H,1-7H3/t14-,27+/m1/s1
InChIKeyARCMTYUUTQWCMC-ASHKIFAZSA-N
XLogP3.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide with MolForge

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Related Compounds

N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 68848762
2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 102258355
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 161379144
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propane-2-sulfinamide
CID 156875474
2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide
CID 102405355
ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate
CID 68776630
(2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide
CID 67298367
2-methyl-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]propane-2-sulfinamide
CID 134988458
(S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 163414410
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
2-methyl-N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethyl]propane-2-sulfinamide
CID 163225987
2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]propane-2-sulfinamide
CID 58570968

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide (CID 142754376) is (S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F.
What is the InChIKey of (S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide?
The InChIKey is ARCMTYUUTQWCMC-ASHKIFAZSA-N. The full InChI is InChI=1S/C18H27BF3NO3S/c1-15(2,3)27(24)23-14(18(20,21)22)12-8-10-13(11-9-12)19-25-16(4,5)17(6,7)26-19/h8-11,14,23H,1-7H3/t14-,27+/m1/s1.
What are the key properties of (S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide?
(S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide has a molecular weight of 405.29 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide is sourced from PubChem (CID 142754376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).