tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate

C22H28BrNO4S — CID 10767122

IUPACtert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H28BrNO4S/c1-15(2)14-20(21(25)28-22(3,4)5)24-29(26,27)19-12-8-17(9-13-19)16-6-10-18(23)11-7-16/h6-13,15,20,24H,14H2,1-5H3/t20-/m0/s1
InChIKeyWGYATGGBPPMOGR-FQEVSTJZSA-N
MW482.44 g/mol
LogP5.15
Rot. Bonds7

About tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate

tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate (PubChem CID 10767122) has the molecular formula C22H28BrNO4S and a molecular weight of 482.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
PubChem CID10767122
Molecular FormulaC22H28BrNO4S
Molecular Weight482.44 g/mol
Exact Mass481.09
IUPAC Nametert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H28BrNO4S/c1-15(2)14-20(21(25)28-22(3,4)5)24-29(26,27)19-12-8-17(9-13-19)16-6-10-18(23)11-7-16/h6-13,15,20,24H,14H2,1-5H3/t20-/m0/s1
InChIKeyWGYATGGBPPMOGR-FQEVSTJZSA-N
XLogP5.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate
CID 90397184
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 75113060
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 65480621
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate (CID 10767122) is tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate is CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate?
The InChIKey is WGYATGGBPPMOGR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28BrNO4S/c1-15(2)14-20(21(25)28-22(3,4)5)24-29(26,27)19-12-8-17(9-13-19)16-6-10-18(23)11-7-16/h6-13,15,20,24H,14H2,1-5H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate?
tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate has a molecular weight of 482.44 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 10767122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).