4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

C27H27N3O6S — CID 22246115

IUPAC4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cncc(OCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C27H27N3O6S/c1-33-27(11-13-34-14-12-27)21-15-22(17-29-16-21)35-18-24-30-25(19-5-3-2-4-6-19)26(36-24)20-7-9-23(10-8-20)37(28,31)32/h2-10,15-17H,11-14,18H2,1H3,(H2,28,31,32)
InChIKeyBFBCJTRSAWNRFR-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.28
Rot. Bonds8

About 4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 22246115) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID22246115
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Name4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cncc(OCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C27H27N3O6S/c1-33-27(11-13-34-14-12-27)21-15-22(17-29-16-21)35-18-24-30-25(19-5-3-2-4-6-19)26(36-24)20-7-9-23(10-8-20)37(28,31)32/h2-10,15-17H,11-14,18H2,1H3,(H2,28,31,32)
InChIKeyBFBCJTRSAWNRFR-UHFFFAOYSA-N
XLogP4.28
TPSA126.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 22246115) is 4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is COC1(c2cncc(OCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1.
What is the InChIKey of 4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is BFBCJTRSAWNRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-33-27(11-13-34-14-12-27)21-15-22(17-29-16-21)35-18-24-30-25(19-5-3-2-4-6-19)26(36-24)20-7-9-23(10-8-20)37(28,31)32/h2-10,15-17H,11-14,18H2,1H3,(H2,28,31,32).
What are the key properties of 4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 521.60 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22246115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).