benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate

C21H21NO5S — CID 122379357

IUPACbenzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate
SMILESC#CCN(C/C=C\CO)S(=O)(=O)c1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO5S/c1-2-14-22(15-8-9-16-23)28(25,26)20-13-7-6-12-19(20)21(24)27-17-18-10-4-3-5-11-18/h1,3-13,23H,14-17H2/b9-8-
InChIKeyVCZQURUQHWCOLX-HJWRWDBZSA-N
MW399.47 g/mol
LogP2.22
Rot. Bonds9

About benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate

benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate (PubChem CID 122379357) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate
PubChem CID122379357
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Namebenzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate
SMILESC#CCN(C/C=C\CO)S(=O)(=O)c1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO5S/c1-2-14-22(15-8-9-16-23)28(25,26)20-13-7-6-12-19(20)21(24)27-17-18-10-4-3-5-11-18/h1,3-13,23H,14-17H2/b9-8-
InChIKeyVCZQURUQHWCOLX-HJWRWDBZSA-N
XLogP2.22
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-methoxycarbonylphenyl)methyl 2-[methyl(phenyl)sulfamoyl]benzoate
CID 42464208
benzyl 2-(3-hydroxypropanoyl)benzoate
CID 164827518
benzyl 2-[(E)-hydrazinylidenemethyl]benzoate
CID 145402503
benzyl N-methoxy-N-prop-2-ynylcarbamate
CID 14279740
(4-methylphenyl)methyl 2-ethylsulfonylbenzoate
CID 8855768
benzyl 2-(dimethylamino)benzoate
CID 58143131
benzyl 2-fluoro-3-hydroxybenzoate
CID 561298
N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide
CID 102219438
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
2-[bis(cyanomethyl)sulfamoyl]benzoic acid
CID 18071736
benzyl N-prop-2-ynyl-N-pyridin-4-ylcarbamate
CID 126531984
2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79274773

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate?
The IUPAC name of benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate (CID 122379357) is benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate.
What is the SMILES notation for benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate?
The canonical SMILES for benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate is C#CCN(C/C=C\CO)S(=O)(=O)c1ccccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate?
The InChIKey is VCZQURUQHWCOLX-HJWRWDBZSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-2-14-22(15-8-9-16-23)28(25,26)20-13-7-6-12-19(20)21(24)27-17-18-10-4-3-5-11-18/h1,3-13,23H,14-17H2/b9-8-.
What are the key properties of benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate?
benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate has a molecular weight of 399.47 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate is sourced from PubChem (CID 122379357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).