[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

C20H21N3O5S — CID 2606426

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H21N3O5S/c1-14(2)19(23-29(26,27)17-9-4-3-5-10-17)20(25)28-13-18(24)22-16-8-6-7-15(11-16)12-21/h3-11,14,19,23H,13H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyQPGMKJWQAWKNHR-IBGZPJMESA-N
MW415.47 g/mol
LogP2.04
Rot. Bonds8

About [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 2606426) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID2606426
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H21N3O5S/c1-14(2)19(23-29(26,27)17-9-4-3-5-10-17)20(25)28-13-18(24)22-16-8-6-7-15(11-16)12-21/h3-11,14,19,23H,13H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyQPGMKJWQAWKNHR-IBGZPJMESA-N
XLogP2.04
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate with MolForge

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 55927172
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3298855
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
2-(benzenesulfonamido)-N-(3-cyanophenyl)propanamide
CID 51143303
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606354
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3972790
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-(3-cyanophenyl)acetamide
CID 133163726
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849225
[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772994

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (CID 2606426) is [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is QPGMKJWQAWKNHR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-14(2)19(23-29(26,27)17-9-4-3-5-10-17)20(25)28-13-18(24)22-16-8-6-7-15(11-16)12-21/h3-11,14,19,23H,13H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 415.47 g/mol, XLogP of 2.04, 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-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 2606426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).