N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide

C17H25BrFNO3S — CID 171586763

IUPACN-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](CCC1OCCCO1)c1ccc(F)cc1Br
InChIInChI=1S/C17H25BrFNO3S/c1-17(2,3)24(21)20-15(7-8-16-22-9-4-10-23-16)13-6-5-12(19)11-14(13)18/h5-6,11,15-16,20H,4,7-10H2,1-3H3/t15-,24?/m0/s1
InChIKeyOBAADTZMKZFHTL-FZADBTJQSA-N
MW422.36 g/mol
LogP4.22
Rot. Bonds6

About N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide (PubChem CID 171586763) has the molecular formula C17H25BrFNO3S and a molecular weight of 422.36 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide
PubChem CID171586763
Molecular FormulaC17H25BrFNO3S
Molecular Weight422.36 g/mol
Exact Mass421.07
IUPAC NameN-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](CCC1OCCCO1)c1ccc(F)cc1Br
InChIInChI=1S/C17H25BrFNO3S/c1-17(2,3)24(21)20-15(7-8-16-22-9-4-10-23-16)13-6-5-12(19)11-14(13)18/h5-6,11,15-16,20H,4,7-10H2,1-3H3/t15-,24?/m0/s1
InChIKeyOBAADTZMKZFHTL-FZADBTJQSA-N
XLogP4.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide
CID 154592184
(S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide
CID 129130094
[1-(2-bromo-4-fluorophenyl)-3-cyclopropylpropyl]hydrazine
CID 105315093
(R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 135201901
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110370153
1-(2-bromo-4-fluorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115846745
3-(1,3-dioxan-2-yl)-1-(3-fluorophenyl)propan-1-ol
CID 91658309
[1-(2-bromo-4-fluorophenyl)-2-cyclobutylethyl]hydrazine
CID 105310051
(1R)-3-(1,3-dioxan-2-yl)-1-(3-fluorophenyl)propan-1-ol
CID 97293344
1-(2-bromo-4-fluorophenyl)-2-cyclopentyl-N-ethylethanamine
CID 115847237
2-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-tert-butylacetamide
CID 103776829

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide (CID 171586763) is N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H](CCC1OCCCO1)c1ccc(F)cc1Br.
What is the InChIKey of N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide?
The InChIKey is OBAADTZMKZFHTL-FZADBTJQSA-N. The full InChI is InChI=1S/C17H25BrFNO3S/c1-17(2,3)24(21)20-15(7-8-16-22-9-4-10-23-16)13-6-5-12(19)11-14(13)18/h5-6,11,15-16,20H,4,7-10H2,1-3H3/t15-,24?/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 422.36 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171586763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).