methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate

C15H21NO4S — CID 42912941

IUPACmethyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
SMILESCCC(C)C(NS(=O)(=O)/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C15H21NO4S/c1-4-12(2)14(15(17)20-3)16-21(18,19)11-10-13-8-6-5-7-9-13/h5-12,14,16H,4H2,1-3H3/b11-10+
InChIKeyVODHDHYEGBLGBP-ZHACJKMWSA-N
MW311.40 g/mol
LogP2.16
Rot. Bonds7

About methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate

methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate (PubChem CID 42912941) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
PubChem CID42912941
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
SMILESCCC(C)C(NS(=O)(=O)/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C15H21NO4S/c1-4-12(2)14(15(17)20-3)16-21(18,19)11-10-13-8-6-5-7-9-13/h5-12,14,16H,4H2,1-3H3/b11-10+
InChIKeyVODHDHYEGBLGBP-ZHACJKMWSA-N
XLogP2.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3530916
(E)-N-(1-hydroxybutan-2-yl)-2-phenylethenesulfonamide
CID 43501665
methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate
CID 18204954
(E)-2-phenyl-N-propan-2-ylethenesulfonamide
CID 23548846
N-[(2S)-1-hydroxypropan-2-yl]-2-phenylethenesulfonamide
CID 71873114
methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate
CID 54315961
cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849192
[2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3873515
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849270
N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 42910795
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 18283563
(E)-N-(3-methylbutan-2-yl)-2-phenylethenesulfonamide
CID 51169033

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate (CID 42912941) is methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate is CCC(C)C(NS(=O)(=O)/C=C/c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate?
The InChIKey is VODHDHYEGBLGBP-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-12(2)14(15(17)20-3)16-21(18,19)11-10-13-8-6-5-7-9-13/h5-12,14,16H,4H2,1-3H3/b11-10+.
What are the key properties of methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate?
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate has a molecular weight of 311.40 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 42912941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).