N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide

C33H34N4O6S — CID 122191824

IUPACN-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCNc1cccc(NS(=O)(=O)c2cc(-c3cccc(C(=O)N4CCC4)c3)ccc2OC)c1
InChIInChI=1S/C33H34N4O6S/c1-42-29-13-4-3-12-28(29)32(38)35-17-16-34-26-10-6-11-27(22-26)36-44(40,41)31-21-24(14-15-30(31)43-2)23-8-5-9-25(20-23)33(39)37-18-7-19-37/h3-6,8-15,20-22,34,36H,7,16-19H2,1-2H3,(H,35,38)
InChIKeyYLNLBHUCFXXOMC-UHFFFAOYSA-N
MW614.72 g/mol
LogP4.86
Rot. Bonds12

About N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide

N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide (PubChem CID 122191824) has the molecular formula C33H34N4O6S and a molecular weight of 614.72 g/mol. Its IUPAC name is N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide
PubChem CID122191824
Molecular FormulaC33H34N4O6S
Molecular Weight614.72 g/mol
Exact Mass614.22
IUPAC NameN-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCNc1cccc(NS(=O)(=O)c2cc(-c3cccc(C(=O)N4CCC4)c3)ccc2OC)c1
InChIInChI=1S/C33H34N4O6S/c1-42-29-13-4-3-12-28(29)32(38)35-17-16-34-26-10-6-11-27(22-26)36-44(40,41)31-21-24(14-15-30(31)43-2)23-8-5-9-25(20-23)33(39)37-18-7-19-37/h3-6,8-15,20-22,34,36H,7,16-19H2,1-2H3,(H,35,38)
InChIKeyYLNLBHUCFXXOMC-UHFFFAOYSA-N
XLogP4.86
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.72
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide?
The IUPAC name of N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide (CID 122191824) is N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide.
What is the SMILES notation for N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide?
The canonical SMILES for N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCCNc1cccc(NS(=O)(=O)c2cc(-c3cccc(C(=O)N4CCC4)c3)ccc2OC)c1.
What is the InChIKey of N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide?
The InChIKey is YLNLBHUCFXXOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O6S/c1-42-29-13-4-3-12-28(29)32(38)35-17-16-34-26-10-6-11-27(22-26)36-44(40,41)31-21-24(14-15-30(31)43-2)23-8-5-9-25(20-23)33(39)37-18-7-19-37/h3-6,8-15,20-22,34,36H,7,16-19H2,1-2H3,(H,35,38).
What are the key properties of N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide?
N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide has a molecular weight of 614.72 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 122191824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).