2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide

C33H37N5O6S — CID 22103516

IUPAC2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(-c2ncco2)cc1CNCCNc1ccccc1
InChIInChI=1S/C33H37N5O6S/c1-24-25(2)37-44-33(24)38(23-42-20-19-41-3)45(39,40)31-12-8-7-11-30(31)29-14-13-26(32-36-17-18-43-32)21-27(29)22-34-15-16-35-28-9-5-4-6-10-28/h4-14,17-18,21,34-35H,15-16,19-20,22-23H2,1-3H3
InChIKeyNRJPUXPAMASOKD-UHFFFAOYSA-N
MW631.76 g/mol
LogP5.63
Rot. Bonds16

About 2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide

2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 22103516) has the molecular formula C33H37N5O6S and a molecular weight of 631.76 g/mol. Its IUPAC name is 2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
PubChem CID22103516
Molecular FormulaC33H37N5O6S
Molecular Weight631.76 g/mol
Exact Mass631.25
IUPAC Name2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(-c2ncco2)cc1CNCCNc1ccccc1
InChIInChI=1S/C33H37N5O6S/c1-24-25(2)37-44-33(24)38(23-42-20-19-41-3)45(39,40)31-12-8-7-11-30(31)29-14-13-26(32-36-17-18-43-32)21-27(29)22-34-15-16-35-28-9-5-4-6-10-28/h4-14,17-18,21,34-35H,15-16,19-20,22-23H2,1-3H3
InChIKeyNRJPUXPAMASOKD-UHFFFAOYSA-N
XLogP5.63
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The IUPAC name of 2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 22103516) is 2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.
What is the SMILES notation for 2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The canonical SMILES for 2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is COCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(-c2ncco2)cc1CNCCNc1ccccc1.
What is the InChIKey of 2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The InChIKey is NRJPUXPAMASOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O6S/c1-24-25(2)37-44-33(24)38(23-42-20-19-41-3)45(39,40)31-12-8-7-11-30(31)29-14-13-26(32-36-17-18-43-32)21-27(29)22-34-15-16-35-28-9-5-4-6-10-28/h4-14,17-18,21,34-35H,15-16,19-20,22-23H2,1-3H3.
What are the key properties of 2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 631.76 g/mol, XLogP of 5.63, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-anilinoethylamino)methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22103516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).