butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate

C14H19NO4S — CID 132507052

IUPACbutyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCCCCOC(=O)/C=C/NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-3-4-11-19-14(16)9-10-15-20(17,18)13-7-5-12(2)6-8-13/h5-10,15H,3-4,11H2,1-2H3/b10-9+
InChIKeyCJWDQSOMILXMEK-MDZDMXLPSA-N
MW297.38 g/mol
LogP2.13
Rot. Bonds7

About butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate

butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate (PubChem CID 132507052) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
PubChem CID132507052
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namebutyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCCCCOC(=O)/C=C/NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-3-4-11-19-14(16)9-10-15-20(17,18)13-7-5-12(2)6-8-13/h5-10,15H,3-4,11H2,1-2H3/b10-9+
InChIKeyCJWDQSOMILXMEK-MDZDMXLPSA-N
XLogP2.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]prop-2-enoate
CID 140998101
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate
CID 45139309
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564926
hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate
CID 139644323
4-methyl-N-[(E)-prop-1-enyl]benzenesulfonamide
CID 70973991
butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate
CID 101063462
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
butyl 3-(4-bromoanilino)prop-2-enoate
CID 68880644
CID 57489595
CID 57489595
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate?
The IUPAC name of butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate (CID 132507052) is butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate is CCCCOC(=O)/C=C/NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate?
The InChIKey is CJWDQSOMILXMEK-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-4-11-19-14(16)9-10-15-20(17,18)13-7-5-12(2)6-8-13/h5-10,15H,3-4,11H2,1-2H3/b10-9+.
What are the key properties of butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate?
butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate has a molecular weight of 297.38 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate is sourced from PubChem (CID 132507052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).