benzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate

C18H13ClF5NO5S — CID 135257608

IUPACbenzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate
SMILESCN([C@@H](CC(=O)OCc1ccccc1)C(=O)Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H13ClF5NO5S/c1-25(31(28,29)17-15(23)13(21)12(20)14(22)16(17)24)10(18(19)27)7-11(26)30-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1
InChIKeyYZWAJPPCLOBGCJ-JTQLQIEISA-N
MW485.81 g/mol
LogP3.27
Rot. Bonds8

About benzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate

benzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate (PubChem CID 135257608) has the molecular formula C18H13ClF5NO5S and a molecular weight of 485.81 g/mol. Its IUPAC name is benzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate
PubChem CID135257608
Molecular FormulaC18H13ClF5NO5S
Molecular Weight485.81 g/mol
Exact Mass485.01
IUPAC Namebenzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate
SMILESCN([C@@H](CC(=O)OCc1ccccc1)C(=O)Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H13ClF5NO5S/c1-25(31(28,29)17-15(23)13(21)12(20)14(22)16(17)24)10(18(19)27)7-11(26)30-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1
InChIKeyYZWAJPPCLOBGCJ-JTQLQIEISA-N
XLogP3.27
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.81
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-acetyl-5-oxohexanoate
CID 90944680
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 3-carbonochloridoyloxybutanoate
CID 141482174
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate
CID 67989747
2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 163146300
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate
CID 90032889
benzyl 3-[(dimethylamino)methyl]pentanoate
CID 166987758

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate (CID 135257608) is benzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate is CN([C@@H](CC(=O)OCc1ccccc1)C(=O)Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of benzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate?
The InChIKey is YZWAJPPCLOBGCJ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13ClF5NO5S/c1-25(31(28,29)17-15(23)13(21)12(20)14(22)16(17)24)10(18(19)27)7-11(26)30-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1.
What are the key properties of benzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate?
benzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate has a molecular weight of 485.81 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-chloro-3-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-oxobutanoate is sourced from PubChem (CID 135257608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).