2-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide

C27H30N4O7S — CID 19085511

IUPAC2-[4-(4,6-dimethoxypyrimidin-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(-c2nc(OC)cc(OC)n2)cc1
InChIInChI=1S/C27H30N4O7S/c1-18-19(2)30-38-27(18)31(17-37-15-14-34-3)39(32,33)23-9-7-6-8-22(23)20-10-12-21(13-11-20)26-28-24(35-4)16-25(29-26)36-5/h6-13,16H,14-15,17H2,1-5H3
InChIKeyPENIGRWKIHQNPO-UHFFFAOYSA-N
MW554.63 g/mol
LogP4.25
Rot. Bonds12

About 2-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide

2-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 19085511) has the molecular formula C27H30N4O7S and a molecular weight of 554.63 g/mol. Its IUPAC name is 2-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
PubChem CID19085511
Molecular FormulaC27H30N4O7S
Molecular Weight554.63 g/mol
Exact Mass554.18
IUPAC Name2-[4-(4,6-dimethoxypyrimidin-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(-c2nc(OC)cc(OC)n2)cc1
InChIInChI=1S/C27H30N4O7S/c1-18-19(2)30-38-27(18)31(17-37-15-14-34-3)39(32,33)23-9-7-6-8-22(23)20-10-12-21(13-11-20)26-28-24(35-4)16-25(29-26)36-5/h6-13,16H,14-15,17H2,1-5H3
InChIKeyPENIGRWKIHQNPO-UHFFFAOYSA-N
XLogP4.25
TPSA126.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.25
H-Bond Donors ≤ 50
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-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The IUPAC name of 2-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 19085511) is 2-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The canonical SMILES for 2-[4-(4,6-dimethoxypyrimidin-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(-c2nc(OC)cc(OC)n2)cc1.
What is the InChIKey of 2-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The InChIKey is PENIGRWKIHQNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O7S/c1-18-19(2)30-38-27(18)31(17-37-15-14-34-3)39(32,33)23-9-7-6-8-22(23)20-10-12-21(13-11-20)26-28-24(35-4)16-25(29-26)36-5/h6-13,16H,14-15,17H2,1-5H3.
What are the key properties of 2-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide?
2-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 554.63 g/mol, XLogP of 4.25, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 19085511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).