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

C27H24Cl2N4O5S3 — CID 87501949

IUPAC3-[[1-[bis(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide
SMILESCS(=O)(=O)N(c1cccc(C(=O)Nc2nccs2)c1)C1CN(S(=O)(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H24Cl2N4O5S3/c1-40(35,36)33(23-4-2-3-20(15-23)26(34)31-27-30-13-14-39-27)24-16-32(17-24)41(37,38)25(18-5-9-21(28)10-6-18)19-7-11-22(29)12-8-19/h2-15,24-25H,16-17H2,1H3,(H,30,31,34)
InChIKeyXAJZBKXLVYCQMR-UHFFFAOYSA-N
MW651.62 g/mol
LogP5.27
Rot. Bonds9

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

3-[[1-[bis(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 87501949) has the molecular formula C27H24Cl2N4O5S3 and a molecular weight of 651.62 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID87501949
Molecular FormulaC27H24Cl2N4O5S3
Molecular Weight651.62 g/mol
Exact Mass650.03
IUPAC Name3-[[1-[bis(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide
SMILESCS(=O)(=O)N(c1cccc(C(=O)Nc2nccs2)c1)C1CN(S(=O)(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H24Cl2N4O5S3/c1-40(35,36)33(23-4-2-3-20(15-23)26(34)31-27-30-13-14-39-27)24-16-32(17-24)41(37,38)25(18-5-9-21(28)10-6-18)19-7-11-22(29)12-8-19/h2-15,24-25H,16-17H2,1H3,(H,30,31,34)
InChIKeyXAJZBKXLVYCQMR-UHFFFAOYSA-N
XLogP5.27
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.62
LogP ≤ 55.27
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)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide (CID 87501949) is 3-[[1-[bis(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide is CS(=O)(=O)N(c1cccc(C(=O)Nc2nccs2)c1)C1CN(S(=O)(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is XAJZBKXLVYCQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O5S3/c1-40(35,36)33(23-4-2-3-20(15-23)26(34)31-27-30-13-14-39-27)24-16-32(17-24)41(37,38)25(18-5-9-21(28)10-6-18)19-7-11-22(29)12-8-19/h2-15,24-25H,16-17H2,1H3,(H,30,31,34).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide?
3-[[1-[bis(4-chlorophenyl)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 651.62 g/mol, XLogP of 5.27, 9 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)methylsulfonyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 87501949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).