[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone

C19H19N3O4S — CID 90594651

IUPAC[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2ccnc2)cc1)N1CC(S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C19H19N3O4S/c23-19(16-5-3-15(4-6-16)10-21-8-7-20-14-21)22-11-18(12-22)27(24,25)13-17-2-1-9-26-17/h1-9,14,18H,10-13H2
InChIKeyACNQMDGGHFAUER-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.96
Rot. Bonds6

About [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone

[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone (PubChem CID 90594651) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
PubChem CID90594651
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2ccnc2)cc1)N1CC(S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C19H19N3O4S/c23-19(16-5-3-15(4-6-16)10-21-8-7-20-14-21)22-11-18(12-22)27(24,25)13-17-2-1-9-26-17/h1-9,14,18H,10-13H2
InChIKeyACNQMDGGHFAUER-UHFFFAOYSA-N
XLogP1.96
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone (CID 90594651) is [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone is O=C(c1ccc(Cn2ccnc2)cc1)N1CC(S(=O)(=O)Cc2ccco2)C1.
What is the InChIKey of [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone?
The InChIKey is ACNQMDGGHFAUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-19(16-5-3-15(4-6-16)10-21-8-7-20-14-21)22-11-18(12-22)27(24,25)13-17-2-1-9-26-17/h1-9,14,18H,10-13H2.
What are the key properties of [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone?
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone has a molecular weight of 385.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 90594651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).