3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide

C26H27Cl2N3O4S — CID 68631269

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C26H27Cl2N3O4S/c27-22-8-4-19(5-9-22)25(20-6-10-23(28)11-7-20)31-15-18(16-31)17-36(34,35)30-24-3-1-2-21(14-24)26(33)29-12-13-32/h1-11,14,18,25,30,32H,12-13,15-17H2,(H,29,33)
InChIKeyLAIMEOXISNOXRE-UHFFFAOYSA-N
MW548.49 g/mol
LogP4.18
Rot. Bonds10

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide (PubChem CID 68631269) has the molecular formula C26H27Cl2N3O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide
PubChem CID68631269
Molecular FormulaC26H27Cl2N3O4S
Molecular Weight548.49 g/mol
Exact Mass547.11
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C26H27Cl2N3O4S/c27-22-8-4-19(5-9-22)25(20-6-10-23(28)11-7-20)31-15-18(16-31)17-36(34,35)30-24-3-1-2-21(14-24)26(33)29-12-13-32/h1-11,14,18,25,30,32H,12-13,15-17H2,(H,29,33)
InChIKeyLAIMEOXISNOXRE-UHFFFAOYSA-N
XLogP4.18
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 54.18
H-Bond Donors ≤ 53
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]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide (CID 68631269) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide is O=C(NCCO)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide?
The InChIKey is LAIMEOXISNOXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4S/c27-22-8-4-19(5-9-22)25(20-6-10-23(28)11-7-20)31-15-18(16-31)17-36(34,35)30-24-3-1-2-21(14-24)26(33)29-12-13-32/h1-11,14,18,25,30,32H,12-13,15-17H2,(H,29,33).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide has a molecular weight of 548.49 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 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]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 68631269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).