2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid

C21H26N2O7S — CID 173209029

IUPAC2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
SMILESCCOCCOCCc1c(NC(=O)NS(=O)(=O)c2cccc(C)c2)cccc1C(=O)O
InChIInChI=1S/C21H26N2O7S/c1-3-29-12-13-30-11-10-17-18(20(24)25)8-5-9-19(17)22-21(26)23-31(27,28)16-7-4-6-15(2)14-16/h4-9,14H,3,10-13H2,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyZVSMATKJRRQYRS-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.80
Rot. Bonds11

About 2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid

2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid (PubChem CID 173209029) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
PubChem CID173209029
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
SMILESCCOCCOCCc1c(NC(=O)NS(=O)(=O)c2cccc(C)c2)cccc1C(=O)O
InChIInChI=1S/C21H26N2O7S/c1-3-29-12-13-30-11-10-17-18(20(24)25)8-5-9-19(17)22-21(26)23-31(27,28)16-7-4-6-15(2)14-16/h4-9,14H,3,10-13H2,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyZVSMATKJRRQYRS-UHFFFAOYSA-N
XLogP2.80
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 90797650
3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
CID 90959101
1-(2-ethoxyethylsulfonyl)-3-methylbenzene
CID 91509365
(3-methylphenyl)sulfonylurea
CID 46224904
7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 23070388
butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564926
N-(2-acetylphenyl)-3-methylbenzenesulfonamide
CID 24694730
2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456829
3-methyl-N-[3-(phenylcarbamoylsulfamoyl)phenyl]benzamide
CID 139878378
2,2-dimethyl-N-(3-methylphenyl)sulfonylpropanamide
CID 47130286
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 60643076
tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate
CID 155797186

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid?
The IUPAC name of 2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid (CID 173209029) is 2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid is CCOCCOCCc1c(NC(=O)NS(=O)(=O)c2cccc(C)c2)cccc1C(=O)O.
What is the InChIKey of 2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid?
The InChIKey is ZVSMATKJRRQYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-3-29-12-13-30-11-10-17-18(20(24)25)8-5-9-19(17)22-21(26)23-31(27,28)16-7-4-6-15(2)14-16/h4-9,14H,3,10-13H2,1-2H3,(H,24,25)(H2,22,23,26).
What are the key properties of 2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid?
2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid has a molecular weight of 450.51 g/mol, XLogP of 2.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid is sourced from PubChem (CID 173209029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).