3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide

C29H30Cl2FN3O4S — CID 68638584

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)N[C@H]2CCC[C@@H]2O)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H30Cl2FN3O4S/c1-40(38,39)35(24-14-20(13-23(32)15-24)29(37)33-26-3-2-4-27(26)36)25-16-34(17-25)28(18-5-9-21(30)10-6-18)19-7-11-22(31)12-8-19/h5-15,25-28,36H,2-4,16-17H2,1H3,(H,33,37)/t26-,27-/m0/s1
InChIKeyCXFDKYZUTBWLCB-SVBPBHIXSA-N
MW606.55 g/mol
LogP5.02
Rot. Bonds8

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide (PubChem CID 68638584) has the molecular formula C29H30Cl2FN3O4S and a molecular weight of 606.55 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide
PubChem CID68638584
Molecular FormulaC29H30Cl2FN3O4S
Molecular Weight606.55 g/mol
Exact Mass605.13
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)N[C@H]2CCC[C@@H]2O)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H30Cl2FN3O4S/c1-40(38,39)35(24-14-20(13-23(32)15-24)29(37)33-26-3-2-4-27(26)36)25-16-34(17-25)28(18-5-9-21(30)10-6-18)19-7-11-22(31)12-8-19/h5-15,25-28,36H,2-4,16-17H2,1H3,(H,33,37)/t26-,27-/m0/s1
InChIKeyCXFDKYZUTBWLCB-SVBPBHIXSA-N
XLogP5.02
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide (CID 68638584) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide is CS(=O)(=O)N(c1cc(F)cc(C(=O)N[C@H]2CCC[C@@H]2O)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide?
The InChIKey is CXFDKYZUTBWLCB-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H30Cl2FN3O4S/c1-40(38,39)35(24-14-20(13-23(32)15-24)29(37)33-26-3-2-4-27(26)36)25-16-34(17-25)28(18-5-9-21(30)10-6-18)19-7-11-22(31)12-8-19/h5-15,25-28,36H,2-4,16-17H2,1H3,(H,33,37)/t26-,27-/m0/s1.
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide has a molecular weight of 606.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide is sourced from PubChem (CID 68638584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).