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

C26H23Cl2N5O3S2 — CID 44814977

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCS(=O)(=O)N(c1cccc(C(=O)Nc2nncs2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H23Cl2N5O3S2/c1-38(35,36)33(22-4-2-3-19(13-22)25(34)30-26-31-29-16-37-26)23-14-32(15-23)24(17-5-9-20(27)10-6-17)18-7-11-21(28)12-8-18/h2-13,16,23-24H,14-15H2,1H3,(H,30,31,34)
InChIKeyHGADQISUVIYRBR-UHFFFAOYSA-N
MW588.54 g/mol
LogP5.34
Rot. Bonds8

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

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 44814977) has the molecular formula C26H23Cl2N5O3S2 and a molecular weight of 588.54 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide
PubChem CID44814977
Molecular FormulaC26H23Cl2N5O3S2
Molecular Weight588.54 g/mol
Exact Mass587.06
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCS(=O)(=O)N(c1cccc(C(=O)Nc2nncs2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H23Cl2N5O3S2/c1-38(35,36)33(22-4-2-3-19(13-22)25(34)30-26-31-29-16-37-26)23-14-32(15-23)24(17-5-9-20(27)10-6-17)18-7-11-21(28)12-8-18/h2-13,16,23-24H,14-15H2,1H3,(H,30,31,34)
InChIKeyHGADQISUVIYRBR-UHFFFAOYSA-N
XLogP5.34
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide (CID 44814977) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide is CS(=O)(=O)N(c1cccc(C(=O)Nc2nncs2)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]-N-(1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is HGADQISUVIYRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5O3S2/c1-38(35,36)33(22-4-2-3-19(13-22)25(34)30-26-31-29-16-37-26)23-14-32(15-23)24(17-5-9-20(27)10-6-17)18-7-11-21(28)12-8-18/h2-13,16,23-24H,14-15H2,1H3,(H,30,31,34).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 588.54 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 44814977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).