2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid

C17H22N2O6S — CID 120547893

IUPAC2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)NC(C(=O)O)C2CCCOC2)c1
InChIInChI=1S/C17H22N2O6S/c1-2-8-18-26(23,24)14-7-3-5-12(10-14)16(20)19-15(17(21)22)13-6-4-9-25-11-13/h2-3,5,7,10,13,15,18H,1,4,6,8-9,11H2,(H,19,20)(H,21,22)
InChIKeyVPJMELDOZHYGSE-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.76
Rot. Bonds8

About 2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid

2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid (PubChem CID 120547893) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid
PubChem CID120547893
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)NC(C(=O)O)C2CCCOC2)c1
InChIInChI=1S/C17H22N2O6S/c1-2-8-18-26(23,24)14-7-3-5-12(10-14)16(20)19-15(17(21)22)13-6-4-9-25-11-13/h2-3,5,7,10,13,15,18H,1,4,6,8-9,11H2,(H,19,20)(H,21,22)
InChIKeyVPJMELDOZHYGSE-UHFFFAOYSA-N
XLogP0.76
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-3-yl)-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]acetic acid
CID 120548970
N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 55641902
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548194
cis-(1S,3R)-3-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120676463
N-(cyclopropylmethyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 46541925
2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549018
N-[(2R)-pentan-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
CID 30906636
2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547587
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221
3-(cyclopropylmethylsulfamoyl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]benzamide
CID 100624397
N-piperidin-3-yl-3-(prop-2-enylsulfamoyl)benzamide;hydrochloride
CID 119424241
N-cyclobutyl-3-[[(3R)-oxan-3-yl]methylsulfamoyl]benzamide
CID 97192873

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid (CID 120547893) is 2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid is C=CCNS(=O)(=O)c1cccc(C(=O)NC(C(=O)O)C2CCCOC2)c1.
What is the InChIKey of 2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid?
The InChIKey is VPJMELDOZHYGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-2-8-18-26(23,24)14-7-3-5-12(10-14)16(20)19-15(17(21)22)13-6-4-9-25-11-13/h2-3,5,7,10,13,15,18H,1,4,6,8-9,11H2,(H,19,20)(H,21,22).
What are the key properties of 2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid?
2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid has a molecular weight of 382.44 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 120547893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).