(4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide

C20H30FN3O2S2 — CID 140846127

IUPAC(4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide
SMILESCN=[S@](=O)(C[C@](C)(CC(C)(C)S(N)=O)c1ccccc1F)C1(C#N)CCCC1
InChIInChI=1S/C20H30FN3O2S2/c1-18(2,27(23)25)13-19(3,16-9-5-6-10-17(16)21)15-28(26,24-4)20(14-22)11-7-8-12-20/h5-6,9-10H,7-8,11-13,15,23H2,1-4H3/t19-,27?,28-/m0/s1
InChIKeyJZBRBIVPFITILV-MSYYAAOUSA-N
MW427.61 g/mol
LogP3.81
Rot. Bonds7

About (4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide

(4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide (PubChem CID 140846127) has the molecular formula C20H30FN3O2S2 and a molecular weight of 427.61 g/mol. Its IUPAC name is (4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide.

Molecular Properties

Compound Name(4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide
PubChem CID140846127
Molecular FormulaC20H30FN3O2S2
Molecular Weight427.61 g/mol
Exact Mass427.18
IUPAC Name(4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide
SMILESCN=[S@](=O)(C[C@](C)(CC(C)(C)S(N)=O)c1ccccc1F)C1(C#N)CCCC1
InChIInChI=1S/C20H30FN3O2S2/c1-18(2,27(23)25)13-19(3,16-9-5-6-10-17(16)21)15-28(26,24-4)20(14-22)11-7-8-12-20/h5-6,9-10H,7-8,11-13,15,23H2,1-4H3/t19-,27?,28-/m0/s1
InChIKeyJZBRBIVPFITILV-MSYYAAOUSA-N
XLogP3.81
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide
CID 140665067
1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile
CID 79129870
1-[1-(2-fluorophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile
CID 80603670
2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile
CID 162011888
N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
CID 86715945
1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile
CID 115997291
N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 134281754
[4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate
CID 143692255
5-(2-fluorophenyl)sulfonylspiro[2.3]hexane-5-carbonitrile
CID 65008387
2-[2-(2-fluorophenyl)propan-2-ylamino]acetonitrile
CID 126987057
3-ethyl-1-[1-(2-fluorophenyl)-1-hydroxyethyl]cyclopentane-1-carbonitrile
CID 79130913
1-[(2-fluorophenyl)sulfonylmethyl]cyclopropan-1-amine
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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide?
The IUPAC name of (4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide (CID 140846127) is (4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide.
What is the SMILES notation for (4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide?
The canonical SMILES for (4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide is CN=[S@](=O)(C[C@](C)(CC(C)(C)S(N)=O)c1ccccc1F)C1(C#N)CCCC1.
What is the InChIKey of (4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide?
The InChIKey is JZBRBIVPFITILV-MSYYAAOUSA-N. The full InChI is InChI=1S/C20H30FN3O2S2/c1-18(2,27(23)25)13-19(3,16-9-5-6-10-17(16)21)15-28(26,24-4)20(14-22)11-7-8-12-20/h5-6,9-10H,7-8,11-13,15,23H2,1-4H3/t19-,27?,28-/m0/s1.
What are the key properties of (4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide?
(4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide has a molecular weight of 427.61 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide is sourced from PubChem (CID 140846127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).