3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide

C29H25Cl2FN4O3S — CID 67238884

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide
SMILESO=C(Nc1ccncc1)c1cc(F)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C29H25Cl2FN4O3S/c30-23-5-1-20(2-6-23)28(21-3-7-24(31)8-4-21)36-16-19(17-36)18-40(38,39)35-27-14-22(13-25(32)15-27)29(37)34-26-9-11-33-12-10-26/h1-15,19,28,35H,16-18H2,(H,33,34,37)
InChIKeySHXAILCMQQHNPB-UHFFFAOYSA-N
MW599.52 g/mol
LogP6.24
Rot. Bonds9

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide (PubChem CID 67238884) has the molecular formula C29H25Cl2FN4O3S and a molecular weight of 599.52 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide
PubChem CID67238884
Molecular FormulaC29H25Cl2FN4O3S
Molecular Weight599.52 g/mol
Exact Mass598.10
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide
SMILESO=C(Nc1ccncc1)c1cc(F)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C29H25Cl2FN4O3S/c30-23-5-1-20(2-6-23)28(21-3-7-24(31)8-4-21)36-16-19(17-36)18-40(38,39)35-27-14-22(13-25(32)15-27)29(37)34-26-9-11-33-12-10-26/h1-15,19,28,35H,16-18H2,(H,33,34,37)
InChIKeySHXAILCMQQHNPB-UHFFFAOYSA-N
XLogP6.24
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.52
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 16298440
3-[4-[[(4-Chloro-2-fluorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]benzamide
CID 56675882
4-chloro-N-(4-((2-(pyridin-3-yl)piperidin-1-yl)sulfonyl)phenyl)benzamide
CID 3622150
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-2-ylbenzamide
CID 44815472
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide
CID 44815474
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(4-methyl-2-pyridinyl)benzamide
CID 44815800
5-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 46182463
N-[3-[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58065927
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-3-ylbenzamide
CID 67072740
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide
CID 67072742
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide
CID 67072750
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 67072819

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide (CID 67238884) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide is O=C(Nc1ccncc1)c1cc(F)cc(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]-5-fluoro-N-pyridin-4-ylbenzamide?
The InChIKey is SHXAILCMQQHNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2FN4O3S/c30-23-5-1-20(2-6-23)28(21-3-7-24(31)8-4-21)36-16-19(17-36)18-40(38,39)35-27-14-22(13-25(32)15-27)29(37)34-26-9-11-33-12-10-26/h1-15,19,28,35H,16-18H2,(H,33,34,37).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide has a molecular weight of 599.52 g/mol, XLogP of 6.24, 9 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-pyridin-4-ylbenzamide is sourced from PubChem (CID 67238884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).