2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide

C22H27N3O6S — CID 173120446

IUPAC2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCOCOc1cccc(C(CCNS(C)(=O)=O)N2C(=O)c3ccccc3C2C(N)=O)c1
InChIInChI=1S/C22H27N3O6S/c1-3-30-14-31-16-8-6-7-15(13-16)19(11-12-24-32(2,28)29)25-20(21(23)26)17-9-4-5-10-18(17)22(25)27/h4-10,13,19-20,24H,3,11-12,14H2,1-2H3,(H2,23,26)
InChIKeyDYTIUFSTNXNPEE-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.72
Rot. Bonds11

About 2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide

2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 173120446) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID173120446
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCOCOc1cccc(C(CCNS(C)(=O)=O)N2C(=O)c3ccccc3C2C(N)=O)c1
InChIInChI=1S/C22H27N3O6S/c1-3-30-14-31-16-8-6-7-15(13-16)19(11-12-24-32(2,28)29)25-20(21(23)26)17-9-4-5-10-18(17)22(25)27/h4-10,13,19-20,24H,3,11-12,14H2,1-2H3,(H2,23,26)
InChIKeyDYTIUFSTNXNPEE-UHFFFAOYSA-N
XLogP1.72
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide (CID 173120446) is 2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide is CCOCOc1cccc(C(CCNS(C)(=O)=O)N2C(=O)c3ccccc3C2C(N)=O)c1.
What is the InChIKey of 2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is DYTIUFSTNXNPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-3-30-14-31-16-8-6-7-15(13-16)19(11-12-24-32(2,28)29)25-20(21(23)26)17-9-4-5-10-18(17)22(25)27/h4-10,13,19-20,24H,3,11-12,14H2,1-2H3,(H2,23,26).
What are the key properties of 2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide?
2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 1.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(ethoxymethoxy)phenyl]-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 173120446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).