(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

C18H19BrFNO4S — CID 16565660

IUPAC(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCc1cccc(F)c1
InChIInChI=1S/C18H19BrFNO4S/c1-12(2)17(18(22)25-11-13-4-3-5-15(20)10-13)21-26(23,24)16-8-6-14(19)7-9-16/h3-10,12,17,21H,11H2,1-2H3/t17-/m0/s1
InChIKeyIIODHENIWJJKSB-KRWDZBQOSA-N
MW444.32 g/mol
LogP3.63
Rot. Bonds7

About (3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 16565660) has the molecular formula C18H19BrFNO4S and a molecular weight of 444.32 g/mol. Its IUPAC name is (3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID16565660
Molecular FormulaC18H19BrFNO4S
Molecular Weight444.32 g/mol
Exact Mass443.02
IUPAC Name(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCc1cccc(F)c1
InChIInChI=1S/C18H19BrFNO4S/c1-12(2)17(18(22)25-11-13-4-3-5-15(20)10-13)21-26(23,24)16-8-6-14(19)7-9-16/h3-10,12,17,21H,11H2,1-2H3/t17-/m0/s1
InChIKeyIIODHENIWJJKSB-KRWDZBQOSA-N
XLogP3.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703
2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 51969937
(4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2377156
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55927989
(2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24523961
2-[(4-bromophenyl)sulfonylamino]-3-phenylmethoxybutanamide
CID 6735066
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 8676800
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (CID 16565660) is (3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is IIODHENIWJJKSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19BrFNO4S/c1-12(2)17(18(22)25-11-13-4-3-5-15(20)10-13)21-26(23,24)16-8-6-14(19)7-9-16/h3-10,12,17,21H,11H2,1-2H3/t17-/m0/s1.
What are the key properties of (3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 444.32 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 16565660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).