methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate

C16H19NO4S — CID 44521580

IUPACmethyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate
SMILESC=C[C@@H](C(=O)OC)N(CC#CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-5-7-12-17(15(6-2)16(18)21-4)22(19,20)14-10-8-13(3)9-11-14/h6,8-11,15H,2,12H2,1,3-4H3/t15-/m0/s1
InChIKeyUVPSQNJPCFXGTG-HNNXBMFYSA-N
MW321.40 g/mol
LogP1.74
Rot. Bonds6

About methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate

methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate (PubChem CID 44521580) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate
PubChem CID44521580
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namemethyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate
SMILESC=C[C@@H](C(=O)OC)N(CC#CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-5-7-12-17(15(6-2)16(18)21-4)22(19,20)14-10-8-13(3)9-11-14/h6,8-11,15H,2,12H2,1,3-4H3/t15-/m0/s1
InChIKeyUVPSQNJPCFXGTG-HNNXBMFYSA-N
XLogP1.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide
CID 135077237
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
4-[(2,2-dimethyl-1-phenylbut-3-enyl)-(4-methylphenyl)sulfonylamino]but-2-ynyl 2,2-dimethylpropanoate
CID 56934934
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate
CID 102114938
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986
N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
CID 134969151
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate?
The IUPAC name of methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate (CID 44521580) is methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate.
What is the SMILES notation for methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate?
The canonical SMILES for methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate is C=C[C@@H](C(=O)OC)N(CC#CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate?
The InChIKey is UVPSQNJPCFXGTG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-5-7-12-17(15(6-2)16(18)21-4)22(19,20)14-10-8-13(3)9-11-14/h6,8-11,15H,2,12H2,1,3-4H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate?
methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate has a molecular weight of 321.40 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate is sourced from PubChem (CID 44521580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).