[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

C20H20BrN3O5S — CID 55927172

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H20BrN3O5S/c1-13(2)19(24-30(27,28)17-8-6-15(21)7-9-17)20(26)29-12-18(25)23-16-5-3-4-14(10-16)11-22/h3-10,13,19,24H,12H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyLEPLIKXERDABOQ-IBGZPJMESA-N
MW494.37 g/mol
LogP2.81
Rot. Bonds8

About [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55927172) has the molecular formula C20H20BrN3O5S and a molecular weight of 494.37 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55927172
Molecular FormulaC20H20BrN3O5S
Molecular Weight494.37 g/mol
Exact Mass493.03
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H20BrN3O5S/c1-13(2)19(24-30(27,28)17-8-6-15(21)7-9-17)20(26)29-12-18(25)23-16-5-3-4-14(10-16)11-22/h3-10,13,19,24H,12H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyLEPLIKXERDABOQ-IBGZPJMESA-N
XLogP2.81
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606426
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-(3-cyanophenyl)acetamide
CID 133163726
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3298855
2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 51969937
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606415
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8526637
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133370
[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772994
[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606546
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (CID 55927172) is [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is LEPLIKXERDABOQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20BrN3O5S/c1-13(2)19(24-30(27,28)17-8-6-15(21)7-9-17)20(26)29-12-18(25)23-16-5-3-4-14(10-16)11-22/h3-10,13,19,24H,12H2,1-2H3,(H,23,25)/t19-/m0/s1.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 494.37 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55927172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).