4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine

C29H29ClF2N2O2S2 — CID 10166952

IUPAC4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine
SMILESCS(=O)(=O)C(=C1CN(C(c2ccc(Cl)cc2)c2ccc(CN3CCSCC3)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H29ClF2N2O2S2/c1-38(35,36)29(23-14-26(31)16-27(32)15-23)24-18-34(19-24)28(22-6-8-25(30)9-7-22)21-4-2-20(3-5-21)17-33-10-12-37-13-11-33/h2-9,14-16,28H,10-13,17-19H2,1H3
InChIKeyIRFVYWDJMUISMJ-UHFFFAOYSA-N
MW575.15 g/mol
LogP6.03
Rot. Bonds7

About 4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine

4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine (PubChem CID 10166952) has the molecular formula C29H29ClF2N2O2S2 and a molecular weight of 575.15 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine
PubChem CID10166952
Molecular FormulaC29H29ClF2N2O2S2
Molecular Weight575.15 g/mol
Exact Mass574.13
IUPAC Name4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine
SMILESCS(=O)(=O)C(=C1CN(C(c2ccc(Cl)cc2)c2ccc(CN3CCSCC3)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H29ClF2N2O2S2/c1-38(35,36)29(23-14-26(31)16-27(32)15-23)24-18-34(19-24)28(22-6-8-25(30)9-7-22)21-4-2-20(3-5-21)17-33-10-12-37-13-11-33/h2-9,14-16,28H,10-13,17-19H2,1H3
InChIKeyIRFVYWDJMUISMJ-UHFFFAOYSA-N
XLogP6.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.15
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine?
The IUPAC name of 4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine (CID 10166952) is 4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine?
The canonical SMILES for 4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine is CS(=O)(=O)C(=C1CN(C(c2ccc(Cl)cc2)c2ccc(CN3CCSCC3)cc2)C1)c1cc(F)cc(F)c1.
What is the InChIKey of 4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine?
The InChIKey is IRFVYWDJMUISMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N2O2S2/c1-38(35,36)29(23-14-26(31)16-27(32)15-23)24-18-34(19-24)28(22-6-8-25(30)9-7-22)21-4-2-20(3-5-21)17-33-10-12-37-13-11-33/h2-9,14-16,28H,10-13,17-19H2,1H3.
What are the key properties of 4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine?
4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine has a molecular weight of 575.15 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]thiomorpholine is sourced from PubChem (CID 10166952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).