4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide

C22H23N3O4S — CID 11166189

IUPAC4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide
SMILESCc1nccn1-c1ccc(S(=O)(=O)c2cccc(C3(C(N)=O)CCOCC3)c2)cc1
InChIInChI=1S/C22H23N3O4S/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)30(27,28)20-4-2-3-17(15-20)22(21(23)26)9-13-29-14-10-22/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26)
InChIKeyDMDCAXAXTXVEND-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.55
Rot. Bonds5

About 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide

4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide (PubChem CID 11166189) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide
PubChem CID11166189
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide
SMILESCc1nccn1-c1ccc(S(=O)(=O)c2cccc(C3(C(N)=O)CCOCC3)c2)cc1
InChIInChI=1S/C22H23N3O4S/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)30(27,28)20-4-2-3-17(15-20)22(21(23)26)9-13-29-14-10-22/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26)
InChIKeyDMDCAXAXTXVEND-UHFFFAOYSA-N
XLogP2.55
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide?
The IUPAC name of 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide (CID 11166189) is 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide?
The canonical SMILES for 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide is Cc1nccn1-c1ccc(S(=O)(=O)c2cccc(C3(C(N)=O)CCOCC3)c2)cc1.
What is the InChIKey of 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide?
The InChIKey is DMDCAXAXTXVEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)30(27,28)20-4-2-3-17(15-20)22(21(23)26)9-13-29-14-10-22/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26).
What are the key properties of 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide?
4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfonylphenyl]oxane-4-carboxamide is sourced from PubChem (CID 11166189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).