3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide

C27H24Cl2FN5O3S — CID 44815802

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2ccn[nH]2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H24Cl2FN5O3S/c1-39(37,38)35(23-13-19(12-22(30)14-23)27(36)32-25-10-11-31-33-25)24-15-34(16-24)26(17-2-6-20(28)7-3-17)18-4-8-21(29)9-5-18/h2-14,24,26H,15-16H2,1H3,(H2,31,32,33,36)
InChIKeyYAEDZMOQPXGVLW-UHFFFAOYSA-N
MW588.49 g/mol
LogP5.35
Rot. Bonds8

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide (PubChem CID 44815802) has the molecular formula C27H24Cl2FN5O3S and a molecular weight of 588.49 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide
PubChem CID44815802
Molecular FormulaC27H24Cl2FN5O3S
Molecular Weight588.49 g/mol
Exact Mass587.10
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2ccn[nH]2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H24Cl2FN5O3S/c1-39(37,38)35(23-13-19(12-22(30)14-23)27(36)32-25-10-11-31-33-25)24-15-34(16-24)26(17-2-6-20(28)7-3-17)18-4-8-21(29)9-5-18/h2-14,24,26H,15-16H2,1H3,(H2,31,32,33,36)
InChIKeyYAEDZMOQPXGVLW-UHFFFAOYSA-N
XLogP5.35
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.49
LogP ≤ 55.35
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-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide (CID 44815802) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide is CS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2ccn[nH]2)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-(1H-pyrazol-5-yl)benzamide?
The InChIKey is YAEDZMOQPXGVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FN5O3S/c1-39(37,38)35(23-13-19(12-22(30)14-23)27(36)32-25-10-11-31-33-25)24-15-34(16-24)26(17-2-6-20(28)7-3-17)18-4-8-21(29)9-5-18/h2-14,24,26H,15-16H2,1H3,(H2,31,32,33,36).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide has a molecular weight of 588.49 g/mol, XLogP of 5.35, 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-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 44815802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).