(S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide

C22H22F2N4OS — CID 11750727

IUPAC(S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide
SMILESCn1cncc1C(N[S@@](=O)C(C)(C)C)(c1ccc(F)cc1)c1ccc(C#N)c(F)c1
InChIInChI=1S/C22H22F2N4OS/c1-21(2,3)30(29)27-22(20-13-26-14-28(20)4,16-7-9-18(23)10-8-16)17-6-5-15(12-25)19(24)11-17/h5-11,13-14,27H,1-4H3/t22?,30-/m0/s1
InChIKeyBNOXSOINLQTZHF-YBJSGSKQSA-N
MW428.51 g/mol
LogP3.91
Rot. Bonds5

About (S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 11750727) has the molecular formula C22H22F2N4OS and a molecular weight of 428.51 g/mol. Its IUPAC name is (S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID11750727
Molecular FormulaC22H22F2N4OS
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide
SMILESCn1cncc1C(N[S@@](=O)C(C)(C)C)(c1ccc(F)cc1)c1ccc(C#N)c(F)c1
InChIInChI=1S/C22H22F2N4OS/c1-21(2,3)30(29)27-22(20-13-26-14-28(20)4,16-7-9-18(23)10-8-16)17-6-5-15(12-25)19(24)11-17/h5-11,13-14,27H,1-4H3/t22?,30-/m0/s1
InChIKeyBNOXSOINLQTZHF-YBJSGSKQSA-N
XLogP3.91
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride
CID 18533196
N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 18629443
4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride
CID 18629453
4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile
CID 18629461
2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate
CID 18433510
[1-(4-cyano-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl] acetate
CID 59116559
3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile
CID 129043988
(R)-N-[(1R)-1-(3-cyano-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 177315231
2-fluoro-5-(3-methylimidazole-4-carbonyl)benzonitrile
CID 71711704
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxamide
CID 103510962
2-fluoro-4-methylsulfinylbenzonitrile
CID 174846235
sodium 4-cyano-3-fluorobenzenesulfinate
CID 165450057

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide (CID 11750727) is (S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide is Cn1cncc1C(N[S@@](=O)C(C)(C)C)(c1ccc(F)cc1)c1ccc(C#N)c(F)c1.
What is the InChIKey of (S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is BNOXSOINLQTZHF-YBJSGSKQSA-N. The full InChI is InChI=1S/C22H22F2N4OS/c1-21(2,3)30(29)27-22(20-13-26-14-28(20)4,16-7-9-18(23)10-8-16)17-6-5-15(12-25)19(24)11-17/h5-11,13-14,27H,1-4H3/t22?,30-/m0/s1.
What are the key properties of (S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 428.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 11750727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).