2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate

C21H22N4O8S-2 — CID 91895867

IUPAC2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate
SMILESNS(=O)(=O)c1ccc(CCNC(=O)c2cccc(NC(=O)CN(CC(=O)[O-])CC(=O)[O-])c2)cc1
InChIInChI=1S/C21H24N4O8S/c22-34(32,33)17-6-4-14(5-7-17)8-9-23-21(31)15-2-1-3-16(10-15)24-18(26)11-25(12-19(27)28)13-20(29)30/h1-7,10H,8-9,11-13H2,(H,23,31)(H,24,26)(H,27,28)(H,29,30)(H2,22,32,33)/p-2
InChIKeyGAUKVRYSMOROCE-UHFFFAOYSA-L
MW490.49 g/mol
LogP-2.95
Rot. Bonds12

About 2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate

2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate (PubChem CID 91895867) has the molecular formula C21H22N4O8S-2 and a molecular weight of 490.49 g/mol. Its IUPAC name is 2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate.

Molecular Properties

Compound Name2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate
PubChem CID91895867
Molecular FormulaC21H22N4O8S-2
Molecular Weight490.49 g/mol
Exact Mass490.12
IUPAC Name2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate
SMILESNS(=O)(=O)c1ccc(CCNC(=O)c2cccc(NC(=O)CN(CC(=O)[O-])CC(=O)[O-])c2)cc1
InChIInChI=1S/C21H24N4O8S/c22-34(32,33)17-6-4-14(5-7-17)8-9-23-21(31)15-2-1-3-16(10-15)24-18(26)11-25(12-19(27)28)13-20(29)30/h1-7,10H,8-9,11-13H2,(H,23,31)(H,24,26)(H,27,28)(H,29,30)(H2,22,32,33)/p-2
InChIKeyGAUKVRYSMOROCE-UHFFFAOYSA-L
XLogP-2.95
TPSA201.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 5-2.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate with MolForge

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Related Compounds

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CID 11743533
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N-(((4-Benzoylamino)phenyl)sulfonyl)glycine
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3-[(diethylamino)sulfonyl]-N-(3-methylphenyl)benzamide
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US10836720, Hij-1094
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(S)-N-(1-((4-(N-(tert-Butyl)sulfamoyl)phenyl)amino)-3-cyclohexyl-1-oxopropan-2-yl)benzamide
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Copper(2+) ion 2-[(carboxylatomethyl)[(4-{[2-(4-sulfamoylphenyl)ethyl]carbamoyl}phenyl)methyl]amino]acetate
CID 91895866
2-(N-(4-benzamidophenyl)sulfonylanilino)acetic acid
CID 362837
N-(3-Acetyl-phenyl)-2-(methanesulfonyl-phenyl-amino)-acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate?
The IUPAC name of 2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate (CID 91895867) is 2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate.
What is the SMILES notation for 2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate?
The canonical SMILES for 2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate is NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(NC(=O)CN(CC(=O)[O-])CC(=O)[O-])c2)cc1.
What is the InChIKey of 2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate?
The InChIKey is GAUKVRYSMOROCE-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H24N4O8S/c22-34(32,33)17-6-4-14(5-7-17)8-9-23-21(31)15-2-1-3-16(10-15)24-18(26)11-25(12-19(27)28)13-20(29)30/h1-7,10H,8-9,11-13H2,(H,23,31)(H,24,26)(H,27,28)(H,29,30)(H2,22,32,33)/p-2.
What are the key properties of 2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate?
2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate has a molecular weight of 490.49 g/mol, XLogP of -2.95, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxylatomethyl-[2-oxo-2-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]anilino]ethyl]amino]acetate is sourced from PubChem (CID 91895867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).