(2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C19H21F2NO4S — CID 24523961

IUPAC(2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2cccc(F)c2F)C(C)C)cc1
InChIInChI=1S/C19H21F2NO4S/c1-12(2)18(22-27(24,25)15-9-7-13(3)8-10-15)19(23)26-11-14-5-4-6-16(20)17(14)21/h4-10,12,18,22H,11H2,1-3H3/t18-/m0/s1
InChIKeyHKJFARJWQDJDPZ-SFHVURJKSA-N
MW397.44 g/mol
LogP3.32
Rot. Bonds7

About (2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

(2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 24523961) has the molecular formula C19H21F2NO4S and a molecular weight of 397.44 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID24523961
Molecular FormulaC19H21F2NO4S
Molecular Weight397.44 g/mol
Exact Mass397.12
IUPAC Name(2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2cccc(F)c2F)C(C)C)cc1
InChIInChI=1S/C19H21F2NO4S/c1-12(2)18(22-27(24,25)15-9-7-13(3)8-10-15)19(23)26-11-14-5-4-6-16(20)17(14)21/h4-10,12,18,22H,11H2,1-3H3/t18-/m0/s1
InChIKeyHKJFARJWQDJDPZ-SFHVURJKSA-N
XLogP3.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate with MolForge

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Related Compounds

(2,3-difluorophenyl)methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 42921231
pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 43008735
methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 141119805
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16565660
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 42902975
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 16591885
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 18283107
(1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24576981
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate
CID 25039001

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of (2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 24523961) is (2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for (2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for (2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2cccc(F)c2F)C(C)C)cc1.
What is the InChIKey of (2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is HKJFARJWQDJDPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21F2NO4S/c1-12(2)18(22-27(24,25)15-9-7-13(3)8-10-15)19(23)26-11-14-5-4-6-16(20)17(14)21/h4-10,12,18,22H,11H2,1-3H3/t18-/m0/s1.
What are the key properties of (2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
(2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 397.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 24523961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).