(R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide

C17H23BrF2N2O3S2 — CID 129409315

IUPAC(R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-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)c1c(F)ccc(Br)c1F
InChIInChI=1S/C17H23BrF2N2O3S2/c1-15(2,3)26(23)22-17(6,10-27(24,25)16(4,5)9-21)13-12(19)8-7-11(18)14(13)20/h7-8,22H,10H2,1-6H3/t17-,26+/m0/s1
InChIKeyAKXUNEWAEDYRRG-MRDQGFSESA-N
MW485.42 g/mol
LogP3.71
Rot. Bonds6

About (R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 129409315) has the molecular formula C17H23BrF2N2O3S2 and a molecular weight of 485.42 g/mol. Its IUPAC name is (R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID129409315
Molecular FormulaC17H23BrF2N2O3S2
Molecular Weight485.42 g/mol
Exact Mass484.03
IUPAC Name(R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-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)c1c(F)ccc(Br)c1F
InChIInChI=1S/C17H23BrF2N2O3S2/c1-15(2,3)26(23)22-17(6,10-27(24,25)16(4,5)9-21)13-12(19)8-7-11(18)14(13)20/h7-8,22H,10H2,1-6H3/t17-,26+/m0/s1
InChIKeyAKXUNEWAEDYRRG-MRDQGFSESA-N
XLogP3.71
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409300
N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
CID 86715945
N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 134281754
(R)-N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-oxopentan-2-yl]-2-methylpropane-2-sulfinamide
CID 118305834
(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-[2-(5-bromo-2-fluorophenyl)-4-fluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90375303
N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90238421
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
N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide
CID 102178621
N-[2-(6-bromo-3-fluoro-2-pyridinyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373098
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide (CID 129409315) is (R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-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)c1c(F)ccc(Br)c1F.
What is the InChIKey of (R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is AKXUNEWAEDYRRG-MRDQGFSESA-N. The full InChI is InChI=1S/C17H23BrF2N2O3S2/c1-15(2,3)26(23)22-17(6,10-27(24,25)16(4,5)9-21)13-12(19)8-7-11(18)14(13)20/h7-8,22H,10H2,1-6H3/t17-,26+/m0/s1.
What are the key properties of (R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 485.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 129409315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).