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

C31H44Br2Cl2F4N4O5S3 — CID 161070633

IUPACN-[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
SMILESC.CC(C)(C)S(=O)NC(CF)(CS(=O)(=O)C(C)(C)C#N)c1cc(Br)ccc1F.CC1(C)C(N)=NC(CF)(c2cc(Br)ccc2F)CS1(=O)=O.Cl.Cl
InChIInChI=1S/C17H23BrF2N2O3S2.C13H15BrF2N2O2S.CH4.2ClH/c1-15(2,3)26(23)22-17(9-19,11-27(24,25)16(4,5)10-21)13-8-12(18)6-7-14(13)20;1-12(2)11(17)18-13(6-15,7-21(12,19)20)9-5-8(14)3-4-10(9)16;;;/h6-8,22H,9,11H2,1-5H3;3-5H,6-7H2,1-2H3,(H2,17,18);1H4;2*1H
InChIKeyLKBWROAVAQZVTG-UHFFFAOYSA-N
MW955.62 g/mol
LogP7.32
Rot. Bonds9

About 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

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 (PubChem CID 161070633) has the molecular formula C31H44Br2Cl2F4N4O5S3 and a molecular weight of 955.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID161070633
Molecular FormulaC31H44Br2Cl2F4N4O5S3
Molecular Weight955.62 g/mol
Exact Mass952.02
IUPAC NameN-[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
SMILESC.CC(C)(C)S(=O)NC(CF)(CS(=O)(=O)C(C)(C)C#N)c1cc(Br)ccc1F.CC1(C)C(N)=NC(CF)(c2cc(Br)ccc2F)CS1(=O)=O.Cl.Cl
InChIInChI=1S/C17H23BrF2N2O3S2.C13H15BrF2N2O2S.CH4.2ClH/c1-15(2,3)26(23)22-17(9-19,11-27(24,25)16(4,5)10-21)13-8-12(18)6-7-14(13)20;1-12(2)11(17)18-13(6-15,7-21(12,19)20)9-5-8(14)3-4-10(9)16;;;/h6-8,22H,9,11H2,1-5H3;3-5H,6-7H2,1-2H3,(H2,17,18);1H4;2*1H
InChIKeyLKBWROAVAQZVTG-UHFFFAOYSA-N
XLogP7.32
TPSA159.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.62
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(3R)-3-(5-bromo-2-fluorophenyl)-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86728107
(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409300
N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373049
N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
CID 86715945
(3S)-3-(fluoromethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86728108
(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 159196026
(R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409315
(R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 161427209
(3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine
CID 162066732
(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
CID 134281752
(4R)-4-(5-bromo-2-fluorophenyl)-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
CID 142379293
(2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile
CID 126733689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)S(=O)NC(CF)(CS(=O)(=O)C(C)(C)C#N)c1cc(Br)ccc1F.CC1(C)C(N)=NC(CF)(c2cc(Br)ccc2F)CS1(=O)=O.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is LKBWROAVAQZVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF2N2O3S2.C13H15BrF2N2O2S.CH4.2ClH/c1-15(2,3)26(23)22-17(9-19,11-27(24,25)16(4,5)10-21)13-8-12(18)6-7-14(13)20;1-12(2)11(17)18-13(6-15,7-21(12,19)20)9-5-8(14)3-4-10(9)16;;;/h6-8,22H,9,11H2,1-5H3;3-5H,6-7H2,1-2H3,(H2,17,18);1H4;2*1H.
What are the key properties of 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?
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 has a molecular weight of 955.62 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161070633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).