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

C29H25Cl2FN4O3S — CID 67238883

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-4-ylbenzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2ccncc2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H25Cl2FN4O3S/c1-40(38,39)36(26-15-21(14-24(32)16-26)29(37)34-25-10-12-33-13-11-25)27-17-35(18-27)28(19-2-6-22(30)7-3-19)20-4-8-23(31)9-5-20/h2-16,27-28H,17-18H2,1H3,(H,33,34,37)
InChIKeyOCXSSRGHRIKFAR-UHFFFAOYSA-N
MW599.52 g/mol
LogP6.02
Rot. Bonds8

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 67238883) 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 CID67238883
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
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2ccncc2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H25Cl2FN4O3S/c1-40(38,39)36(26-15-21(14-24(32)16-26)29(37)34-25-10-12-33-13-11-25)27-17-35(18-27)28(19-2-6-22(30)7-3-19)20-4-8-23(31)9-5-20/h2-16,27-28H,17-18H2,1H3,(H,33,34,37)
InChIKeyOCXSSRGHRIKFAR-UHFFFAOYSA-N
XLogP6.02
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.52
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorobenzyl)(methylsulfonyl)amino]-N-3-pyridinylbenzamide
CID 1357871
5'-(4-Chlorobenzamido)-2'-methyl-N-(pyridin-4-yl)-[1,1'-biphenyl]-4-carboxamide
CID 44526070
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
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
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(6-methyl-2-pyridinyl)benzamide
CID 44815801
5-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 46182463
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

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 67238883) 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 CS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2ccncc2)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-pyridin-4-ylbenzamide?
The InChIKey is OCXSSRGHRIKFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2FN4O3S/c1-40(38,39)36(26-15-21(14-24(32)16-26)29(37)34-25-10-12-33-13-11-25)27-17-35(18-27)28(19-2-6-22(30)7-3-19)20-4-8-23(31)9-5-20/h2-16,27-28H,17-18H2,1H3,(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 6.02, 8 rotatable bonds, 1 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 67238883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).