N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide

C17H22BrFN2O3S2 — CID 86715945

IUPACN-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@](C)(CS(=O)(=O)C1(C#N)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C17H22BrFN2O3S2/c1-15(2,3)25(22)21-16(4,13-9-12(18)5-6-14(13)19)11-26(23,24)17(10-20)7-8-17/h5-6,9,21H,7-8,11H2,1-4H3/t16-,25?/m0/s1
InChIKeyJJHUGHQKLAQTCK-YPHZTSLFSA-N
MW465.41 g/mol
LogP3.33
Rot. Bonds6

About N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 86715945) has the molecular formula C17H22BrFN2O3S2 and a molecular weight of 465.41 g/mol. Its IUPAC name is N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID86715945
Molecular FormulaC17H22BrFN2O3S2
Molecular Weight465.41 g/mol
Exact Mass464.02
IUPAC NameN-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@](C)(CS(=O)(=O)C1(C#N)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C17H22BrFN2O3S2/c1-15(2,3)25(22)21-16(4,13-9-12(18)5-6-14(13)19)11-26(23,24)17(10-20)7-8-17/h5-6,9,21H,7-8,11H2,1-4H3/t16-,25?/m0/s1
InChIKeyJJHUGHQKLAQTCK-YPHZTSLFSA-N
XLogP3.33
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate
CID 86715943
(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
(2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide
CID 132526490
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125
(R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409315
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
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-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 134281754
(4R)-4-(5-bromo-2-fluorophenyl)-4-cyano-2-methylpentane-2-sulfinamide
CID 140674060

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide (CID 86715945) is N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@](C)(CS(=O)(=O)C1(C#N)CC1)c1cc(Br)ccc1F.
What is the InChIKey of N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is JJHUGHQKLAQTCK-YPHZTSLFSA-N. The full InChI is InChI=1S/C17H22BrFN2O3S2/c1-15(2,3)25(22)21-16(4,13-9-12(18)5-6-14(13)19)11-26(23,24)17(10-20)7-8-17/h5-6,9,21H,7-8,11H2,1-4H3/t16-,25?/m0/s1.
What are the key properties of N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 465.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86715945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).