(1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate

C20H17N3O4S — CID 99835613

IUPAC(1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OCc2nccn2-c2ccccc2)c1
InChIInChI=1S/C20H17N3O4S/c1-2-11-22-28(25,26)18-10-6-7-16(14-18)20(24)27-15-19-21-12-13-23(19)17-8-4-3-5-9-17/h1,3-10,12-14,22H,11,15H2
InChIKeyAIWNHUDSZDUWIR-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.14
Rot. Bonds7

About (1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate

(1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 99835613) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is (1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name(1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
PubChem CID99835613
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name(1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OCc2nccn2-c2ccccc2)c1
InChIInChI=1S/C20H17N3O4S/c1-2-11-22-28(25,26)18-10-6-7-16(14-18)20(24)27-15-19-21-12-13-23(19)17-8-4-3-5-9-17/h1,3-10,12-14,22H,11,15H2
InChIKeyAIWNHUDSZDUWIR-UHFFFAOYSA-N
XLogP2.14
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851740
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 55555943
(3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449951
N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277
pyridin-2-ylmethyl 3-(benzylsulfamoyl)benzoate
CID 18136103
[(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 41104549
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 8006710
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851930
ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate
CID 55711478
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851731
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 42922356
N-(2,2-diphenylethyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27018001

Frequently Asked Questions

What is the IUPAC name of (1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of (1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate (CID 99835613) is (1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for (1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for (1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nccn2-c2ccccc2)c1.
What is the InChIKey of (1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is AIWNHUDSZDUWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-2-11-22-28(25,26)18-10-6-7-16(14-18)20(24)27-15-19-21-12-13-23(19)17-8-4-3-5-9-17/h1,3-10,12-14,22H,11,15H2.
What are the key properties of (1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate?
(1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 395.44 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 99835613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).