4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide

C22H25N3O4S — CID 134267979

IUPAC4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide
SMILESCc1c([C@@H](O)CN2CC(CNS(=O)(=O)c3ccc(C#N)cc3)C2)ccc2c1COC2
InChIInChI=1S/C22H25N3O4S/c1-15-20(7-4-18-13-29-14-21(15)18)22(26)12-25-10-17(11-25)9-24-30(27,28)19-5-2-16(8-23)3-6-19/h2-7,17,22,24,26H,9-14H2,1H3/t22-/m0/s1
InChIKeyPALUOPTVMWTWBH-QFIPXVFZSA-N
MW427.53 g/mol
LogP1.84
Rot. Bonds7

About 4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide

4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide (PubChem CID 134267979) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide
PubChem CID134267979
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide
SMILESCc1c([C@@H](O)CN2CC(CNS(=O)(=O)c3ccc(C#N)cc3)C2)ccc2c1COC2
InChIInChI=1S/C22H25N3O4S/c1-15-20(7-4-18-13-29-14-21(15)18)22(26)12-25-10-17(11-25)9-24-30(27,28)19-5-2-16(8-23)3-6-19/h2-7,17,22,24,26H,9-14H2,1H3/t22-/m0/s1
InChIKeyPALUOPTVMWTWBH-QFIPXVFZSA-N
XLogP1.84
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide (CID 134267979) is 4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide is Cc1c([C@@H](O)CN2CC(CNS(=O)(=O)c3ccc(C#N)cc3)C2)ccc2c1COC2.
What is the InChIKey of 4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is PALUOPTVMWTWBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-15-20(7-4-18-13-29-14-21(15)18)22(26)12-25-10-17(11-25)9-24-30(27,28)19-5-2-16(8-23)3-6-19/h2-7,17,22,24,26H,9-14H2,1H3/t22-/m0/s1.
What are the key properties of 4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide?
4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 134267979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).