3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide

C30H30Cl2FN5O3S — CID 67072742

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide
SMILESCC(CNC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)n1cccn1
InChIInChI=1S/C30H30Cl2FN5O3S/c1-20(37-13-3-12-35-37)17-34-30(39)23-14-26(33)16-27(15-23)38(42(2,40)41)28-18-36(19-28)29(21-4-8-24(31)9-5-21)22-6-10-25(32)11-7-22/h3-16,20,28-29H,17-19H2,1-2H3,(H,34,39)
InChIKeyOPBVXFPVVJPNSE-UHFFFAOYSA-N
MW630.57 g/mol
LogP5.56
Rot. Bonds10

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide (PubChem CID 67072742) has the molecular formula C30H30Cl2FN5O3S and a molecular weight of 630.57 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide
PubChem CID67072742
Molecular FormulaC30H30Cl2FN5O3S
Molecular Weight630.57 g/mol
Exact Mass629.14
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide
SMILESCC(CNC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)n1cccn1
InChIInChI=1S/C30H30Cl2FN5O3S/c1-20(37-13-3-12-35-37)17-34-30(39)23-14-26(33)16-27(15-23)38(42(2,40)41)28-18-36(19-28)29(21-4-8-24(31)9-5-21)22-6-10-25(32)11-7-22/h3-16,20,28-29H,17-19H2,1-2H3,(H,34,39)
InChIKeyOPBVXFPVVJPNSE-UHFFFAOYSA-N
XLogP5.56
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenyl-4-pyrazolecarboxamide
CID 25163348
N-(4-chloro-3-fluorophenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 117075074
N-(3-chloro-4-fluorophenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 117075193
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1H-pyrazol-5-yl)benzamide
CID 44815802
5-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 46182464
5-[(4-chlorophenyl)methyl-(2-methylpyrazol-3-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 46182507
5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 66648233
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-(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
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-4-ylmethyl)benzamide
CID 67072916
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide
CID 67072943

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide (CID 67072742) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide is CC(CNC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)n1cccn1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide?
The InChIKey is OPBVXFPVVJPNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN5O3S/c1-20(37-13-3-12-35-37)17-34-30(39)23-14-26(33)16-27(15-23)38(42(2,40)41)28-18-36(19-28)29(21-4-8-24(31)9-5-21)22-6-10-25(32)11-7-22/h3-16,20,28-29H,17-19H2,1-2H3,(H,34,39).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyrazol-1-ylpropyl)benzamide has a molecular weight of 630.57 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-pyrazol-1-ylpropyl)benzamide is sourced from PubChem (CID 67072742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).