[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

C20H25FN2O6S2 — CID 55927989

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H25FN2O6S2/c1-14(2)19(22-30(25,26)18-11-6-5-10-17(18)21)20(24)29-13-15-8-7-9-16(12-15)31(27,28)23(3)4/h5-12,14,19,22H,13H2,1-4H3/t19-/m0/s1
InChIKeyHAXXQJXWMPUFTD-IBGZPJMESA-N
MW472.56 g/mol
LogP2.12
Rot. Bonds9

About [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55927989) has the molecular formula C20H25FN2O6S2 and a molecular weight of 472.56 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55927989
Molecular FormulaC20H25FN2O6S2
Molecular Weight472.56 g/mol
Exact Mass472.11
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H25FN2O6S2/c1-14(2)19(22-30(25,26)18-11-6-5-10-17(18)21)20(24)29-13-15-8-7-9-16(12-15)31(27,28)23(3)4/h5-12,14,19,22H,13H2,1-4H3/t19-/m0/s1
InChIKeyHAXXQJXWMPUFTD-IBGZPJMESA-N
XLogP2.12
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55936006
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324526
(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16565660
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
(2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24523961
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324414
[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324470
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324466
[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324744

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 55927989) is [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is HAXXQJXWMPUFTD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25FN2O6S2/c1-14(2)19(22-30(25,26)18-11-6-5-10-17(18)21)20(24)29-13-15-8-7-9-16(12-15)31(27,28)23(3)4/h5-12,14,19,22H,13H2,1-4H3/t19-/m0/s1.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 472.56 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55927989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).