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

C30H30Cl2FN5O3S — CID 67238665

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)c1cnn(C)c1
InChIInChI=1S/C30H30Cl2FN5O3S/c1-19(23-15-34-36(2)16-23)35-30(39)22-12-26(33)14-27(13-22)38(42(3,40)41)28-17-37(18-28)29(20-4-8-24(31)9-5-20)21-6-10-25(32)11-7-21/h4-16,19,28-29H,17-18H2,1-3H3,(H,35,39)
InChIKeyYFRCMQRZTSYVMT-UHFFFAOYSA-N
MW630.57 g/mol
LogP5.60
Rot. Bonds9

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

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide (PubChem CID 67238665) 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-[1-(1-methylpyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
PubChem CID67238665
Molecular FormulaC30H30Cl2FN5O3S
Molecular Weight630.57 g/mol
Exact Mass629.14
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)c1cnn(C)c1
InChIInChI=1S/C30H30Cl2FN5O3S/c1-19(23-15-34-36(2)16-23)35-30(39)22-12-26(33)14-27(13-22)38(42(3,40)41)28-17-37(18-28)29(20-4-8-24(31)9-5-20)21-6-10-25(32)11-7-21/h4-16,19,28-29H,17-18H2,1-3H3,(H,35,39)
InChIKeyYFRCMQRZTSYVMT-UHFFFAOYSA-N
XLogP5.60
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.57
LogP ≤ 55.60
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-[3-[(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-4-fluorobenzamide
CID 145989242
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
N-{1-[(allylamino)carbonyl]-2-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]vinyl}-2,4-dichlorobenzamide
CID 6270251
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-(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-[1-(1-methylpyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide (CID 67238665) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide is CC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)c1cnn(C)c1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide?
The InChIKey is YFRCMQRZTSYVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN5O3S/c1-19(23-15-34-36(2)16-23)35-30(39)22-12-26(33)14-27(13-22)38(42(3,40)41)28-17-37(18-28)29(20-4-8-24(31)9-5-20)21-6-10-25(32)11-7-21/h4-16,19,28-29H,17-18H2,1-3H3,(H,35,39).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide has a molecular weight of 630.57 g/mol, XLogP of 5.60, 9 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-[1-(1-methylpyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 67238665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).