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

C30H32ClF2N3O2S — CID 10120740

IUPAC1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2ccc([C@@H](c3ccc(Cl)cc3)N3CC(=C(c4cc(F)cc(F)c4)S(C)(=O)=O)C3)cc2)CC1
InChIInChI=1S/C30H32ClF2N3O2S/c1-34-11-13-35(14-12-34)18-21-3-5-22(6-4-21)29(23-7-9-26(31)10-8-23)36-19-25(20-36)30(39(2,37)38)24-15-27(32)17-28(33)16-24/h3-10,15-17,29H,11-14,18-20H2,1-2H3/t29-/m0/s1
InChIKeyFBWVTEZCNIQJRF-LJAQVGFWSA-N
MW572.12 g/mol
LogP5.23
Rot. Bonds7

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

1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine (PubChem CID 10120740) has the molecular formula C30H32ClF2N3O2S and a molecular weight of 572.12 g/mol. Its IUPAC name is 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine
PubChem CID10120740
Molecular FormulaC30H32ClF2N3O2S
Molecular Weight572.12 g/mol
Exact Mass571.19
IUPAC Name1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2ccc([C@@H](c3ccc(Cl)cc3)N3CC(=C(c4cc(F)cc(F)c4)S(C)(=O)=O)C3)cc2)CC1
InChIInChI=1S/C30H32ClF2N3O2S/c1-34-11-13-35(14-12-34)18-21-3-5-22(6-4-21)29(23-7-9-26(31)10-8-23)36-19-25(20-36)30(39(2,37)38)24-15-27(32)17-28(33)16-24/h3-10,15-17,29H,11-14,18-20H2,1-2H3/t29-/m0/s1
InChIKeyFBWVTEZCNIQJRF-LJAQVGFWSA-N
XLogP5.23
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.12
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine (CID 10120740) is 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine is CN1CCN(Cc2ccc([C@@H](c3ccc(Cl)cc3)N3CC(=C(c4cc(F)cc(F)c4)S(C)(=O)=O)C3)cc2)CC1.
What is the InChIKey of 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine?
The InChIKey is FBWVTEZCNIQJRF-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H32ClF2N3O2S/c1-34-11-13-35(14-12-34)18-21-3-5-22(6-4-21)29(23-7-9-26(31)10-8-23)36-19-25(20-36)30(39(2,37)38)24-15-27(32)17-28(33)16-24/h3-10,15-17,29H,11-14,18-20H2,1-2H3/t29-/m0/s1.
What are the key properties of 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine?
1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine has a molecular weight of 572.12 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 10120740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).