(E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid

C13H17NO4S — CID 70229641

IUPAC(E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid
SMILESCCCCNS(=O)(=O)/C(=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-2-3-9-14-19(17,18)12(13(15)16)10-11-7-5-4-6-8-11/h4-8,10,14H,2-3,9H2,1H3,(H,15,16)/b12-10+
InChIKeyRBVJQGQZMNAIRE-ZRDIBKRKSA-N
MW283.35 g/mol
LogP1.83
Rot. Bonds7

About (E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid

(E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid (PubChem CID 70229641) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid
PubChem CID70229641
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid
SMILESCCCCNS(=O)(=O)/C(=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-2-3-9-14-19(17,18)12(13(15)16)10-11-7-5-4-6-8-11/h4-8,10,14H,2-3,9H2,1H3,(H,15,16)/b12-10+
InChIKeyRBVJQGQZMNAIRE-ZRDIBKRKSA-N
XLogP1.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid
CID 174538982
(Z)-1-(butylamino)-2-phenylethenol
CID 134892949
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2E)-2-benzylideneheptanoic acid
CID 14318164
(Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoic acid
CID 10565275
N-[(E)-1,2-diphenylethenyl]butan-1-amine
CID 143156717
N-[3-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]propyl]ethanesulfonamide
CID 119108394
2-methyl-1-phenyloct-1-en-4-one
CID 71411118
pentylsulfamoylformic acid
CID 87632774
(2Z)-2-benzylidenehexanoate
CID 21157937
N-(benzylsulfamoyl)butan-1-amine
CID 15569640
ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
CID 12604139

Frequently Asked Questions

What is the IUPAC name of (E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid (CID 70229641) is (E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid is CCCCNS(=O)(=O)/C(=C/c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid?
The InChIKey is RBVJQGQZMNAIRE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-3-9-14-19(17,18)12(13(15)16)10-11-7-5-4-6-8-11/h4-8,10,14H,2-3,9H2,1H3,(H,15,16)/b12-10+.
What are the key properties of (E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid?
(E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(butylsulfamoyl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 70229641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).