propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate

C16H23NO4S — CID 101107926

IUPACpropan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
SMILESC=CC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)C
InChIInChI=1S/C16H23NO4S/c1-6-13(5)15(16(18)21-11(2)3)17-22(19,20)14-9-7-12(4)8-10-14/h6-11,13,15,17H,1H2,2-5H3
InChIKeyYIXVNBXEKWFIEG-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.42
Rot. Bonds7

About propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate

propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate (PubChem CID 101107926) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
PubChem CID101107926
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namepropan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
SMILESC=CC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)C
InChIInChI=1S/C16H23NO4S/c1-6-13(5)15(16(18)21-11(2)3)17-22(19,20)14-9-7-12(4)8-10-14/h6-11,13,15,17H,1H2,2-5H3
InChIKeyYIXVNBXEKWFIEG-UHFFFAOYSA-N
XLogP2.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate
CID 11797955
4-methyl-N-[(1R,2R)-2-methyl-1-(4-methylphenyl)but-3-enyl]benzenesulfonamide
CID 100938085
ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate
CID 91322492
methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate
CID 10339191
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate
CID 139807925
3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid
CID 59943608
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606236
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 102480358
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate?
The IUPAC name of propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate (CID 101107926) is propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate.
What is the SMILES notation for propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate?
The canonical SMILES for propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate is C=CC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate?
The InChIKey is YIXVNBXEKWFIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-6-13(5)15(16(18)21-11(2)3)17-22(19,20)14-9-7-12(4)8-10-14/h6-11,13,15,17H,1H2,2-5H3.
What are the key properties of propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate?
propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate has a molecular weight of 325.43 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate is sourced from PubChem (CID 101107926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).