methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate

C16H21NO4S — CID 10496158

IUPACmethyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)N(CC=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S/c1-5-7-15(16(18)21-4)17(12-6-2)22(19,20)14-10-8-13(3)9-11-14/h5-6,8-11,15H,1-2,7,12H2,3-4H3/t15-/m0/s1
InChIKeyAVURZCWBWPTSKB-HNNXBMFYSA-N
MW323.41 g/mol
LogP2.29
Rot. Bonds8

About methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate

methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate (PubChem CID 10496158) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
PubChem CID10496158
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)N(CC=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S/c1-5-7-15(16(18)21-4)17(12-6-2)22(19,20)14-10-8-13(3)9-11-14/h5-6,8-11,15H,1-2,7,12H2,3-4H3/t15-/m0/s1
InChIKeyAVURZCWBWPTSKB-HNNXBMFYSA-N
XLogP2.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986
methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate
CID 59280277
methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 54752221
methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate
CID 44521580
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 135064477
methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate
CID 100945411
methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate
CID 101345783
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate
CID 102114938
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate (CID 10496158) is methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate is C=CC[C@@H](C(=O)OC)N(CC=C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate?
The InChIKey is AVURZCWBWPTSKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-5-7-15(16(18)21-4)17(12-6-2)22(19,20)14-10-8-13(3)9-11-14/h5-6,8-11,15H,1-2,7,12H2,3-4H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate?
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate has a molecular weight of 323.41 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate is sourced from PubChem (CID 10496158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).