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

C19H31BFNO3S — CID 169081294

IUPAC(S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1[C@@H](C)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C19H31BFNO3S/c1-12-10-15(20-24-18(6,7)19(8,9)25-20)16(21)11-14(12)13(2)22-26(23)17(3,4)5/h10-11,13,22H,1-9H3/t13-,26+/m1/s1
InChIKeyUZGKVTIMKLDGHT-SRGMZFCMSA-N
MW383.34 g/mol
LogP3.55
Rot. Bonds4

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

(S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 169081294) has the molecular formula C19H31BFNO3S and a molecular weight of 383.34 g/mol. Its IUPAC name is (S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID169081294
Molecular FormulaC19H31BFNO3S
Molecular Weight383.34 g/mol
Exact Mass383.21
IUPAC Name(S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1[C@@H](C)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C19H31BFNO3S/c1-12-10-15(20-24-18(6,7)19(8,9)25-20)16(21)11-14(12)13(2)22-26(23)17(3,4)5/h10-11,13,22H,1-9H3/t13-,26+/m1/s1
InChIKeyUZGKVTIMKLDGHT-SRGMZFCMSA-N
XLogP3.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 169081294) is (S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1[C@@H](C)N[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UZGKVTIMKLDGHT-SRGMZFCMSA-N. The full InChI is InChI=1S/C19H31BFNO3S/c1-12-10-15(20-24-18(6,7)19(8,9)25-20)16(21)11-14(12)13(2)22-26(23)17(3,4)5/h10-11,13,22H,1-9H3/t13-,26+/m1/s1.
What are the key properties of (S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 383.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169081294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).