(E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid

C15H20N2O5S — CID 120694145

IUPAC(E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCNS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O5S/c1-2-3-9-13(15(19)20)17-14(18)10-11-16-23(21,22)12-7-5-4-6-8-12/h2-8,13,16H,9-11H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyHBWMLYSJNVEYCT-NSCUHMNNSA-N
MW340.40 g/mol
LogP0.89
Rot. Bonds9

About (E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid

(E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid (PubChem CID 120694145) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is (E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid
PubChem CID120694145
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name(E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCNS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O5S/c1-2-3-9-13(15(19)20)17-14(18)10-11-16-23(21,22)12-7-5-4-6-8-12/h2-8,13,16H,9-11H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyHBWMLYSJNVEYCT-NSCUHMNNSA-N
XLogP0.89
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
3-(benzenesulfonamido)-N-(4-phenylbutan-2-yl)propanamide
CID 17225917
(E)-2-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]hex-4-enoic acid
CID 120693808
(E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid
CID 120692396
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
3-(benzenesulfonamido)-N-[1-(3,4-dichlorophenyl)ethyl]propanamide
CID 43006985
(2S)-2-[3-(naphthalen-2-ylsulfonylamino)propanoylamino]propanoic acid
CID 119238107
3-(benzenesulfonamido)-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 43005594
3-(benzenesulfonamido)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide
CID 9367334
3-(benzenesulfonamido)-N-[cyclopropyl(phenyl)methyl]propanamide
CID 46539927
(E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid
CID 120692865

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid (CID 120694145) is (E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)CCNS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid?
The InChIKey is HBWMLYSJNVEYCT-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-2-3-9-13(15(19)20)17-14(18)10-11-16-23(21,22)12-7-5-4-6-8-12/h2-8,13,16H,9-11H2,1H3,(H,17,18)(H,19,20)/b3-2+.
What are the key properties of (E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid?
(E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid has a molecular weight of 340.40 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid is sourced from PubChem (CID 120694145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).