(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide

C17H24BrFN2O3S2 — CID 129409300

IUPAC(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@](C)(CS(=O)(=O)C(C)(C)C#N)c1cc(Br)ccc1F
InChIInChI=1S/C17H24BrFN2O3S2/c1-15(2,3)25(22)21-17(6,11-26(23,24)16(4,5)10-20)13-9-12(18)7-8-14(13)19/h7-9,21H,11H2,1-6H3/t17-,25-/m0/s1
InChIKeyDOHICBUFJVSEBL-GKVSMKOHSA-N
MW467.43 g/mol
LogP3.57
Rot. Bonds6

About (S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 129409300) has the molecular formula C17H24BrFN2O3S2 and a molecular weight of 467.43 g/mol. Its IUPAC name is (S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID129409300
Molecular FormulaC17H24BrFN2O3S2
Molecular Weight467.43 g/mol
Exact Mass466.04
IUPAC Name(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@](C)(CS(=O)(=O)C(C)(C)C#N)c1cc(Br)ccc1F
InChIInChI=1S/C17H24BrFN2O3S2/c1-15(2,3)25(22)21-17(6,11-26(23,24)16(4,5)10-20)13-9-12(18)7-8-14(13)19/h7-9,21H,11H2,1-6H3/t17-,25-/m0/s1
InChIKeyDOHICBUFJVSEBL-GKVSMKOHSA-N
XLogP3.57
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409315
N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
CID 86715945
N-[2-(5-bromo-2-fluorophenyl)-4-fluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90375303
(2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide
CID 132526490
(R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 161427209
N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 134281754
N-[2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)-3-fluoropropan-2-yl]-2-methylpropane-2-sulfinamide;3-(5-bromo-2-fluorophenyl)-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane;dihydrochloride
CID 161070633
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125
(4R)-4-(5-bromo-2-fluorophenyl)-4-cyano-2-methylpentane-2-sulfinamide
CID 140674060
N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373049
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile
CID 115129813

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide (CID 129409300) is (S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@](C)(CS(=O)(=O)C(C)(C)C#N)c1cc(Br)ccc1F.
What is the InChIKey of (S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is DOHICBUFJVSEBL-GKVSMKOHSA-N. The full InChI is InChI=1S/C17H24BrFN2O3S2/c1-15(2,3)25(22)21-17(6,11-26(23,24)16(4,5)10-20)13-9-12(18)7-8-14(13)19/h7-9,21H,11H2,1-6H3/t17-,25-/m0/s1.
What are the key properties of (S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 467.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 129409300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).