[4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate

C24H22F2N2O4S — CID 162713233

IUPAC[4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate
SMILESCS(=O)(=O)N(c1cc(F)cc(F)c1)C1CN([C@@H](c2ccccc2)c2ccc(OC=O)cc2)C1
InChIInChI=1S/C24H22F2N2O4S/c1-33(30,31)28(21-12-19(25)11-20(26)13-21)22-14-27(15-22)24(17-5-3-2-4-6-17)18-7-9-23(10-8-18)32-16-29/h2-13,16,22,24H,14-15H2,1H3/t24-/m0/s1
InChIKeyCDPYSUHRZARWAR-DEOSSOPVSA-N
MW472.51 g/mol
LogP3.74
Rot. Bonds8

About [4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate

[4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate (PubChem CID 162713233) has the molecular formula C24H22F2N2O4S and a molecular weight of 472.51 g/mol. Its IUPAC name is [4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate.

Molecular Properties

Compound Name[4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate
PubChem CID162713233
Molecular FormulaC24H22F2N2O4S
Molecular Weight472.51 g/mol
Exact Mass472.13
IUPAC Name[4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate
SMILESCS(=O)(=O)N(c1cc(F)cc(F)c1)C1CN([C@@H](c2ccccc2)c2ccc(OC=O)cc2)C1
InChIInChI=1S/C24H22F2N2O4S/c1-33(30,31)28(21-12-19(25)11-20(26)13-21)22-14-27(15-22)24(17-5-3-2-4-6-17)18-7-9-23(10-8-18)32-16-29/h2-13,16,22,24H,14-15H2,1H3/t24-/m0/s1
InChIKeyCDPYSUHRZARWAR-DEOSSOPVSA-N
XLogP3.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid
CID 162713240
N-(1-benzhydrylazetidin-3-yl)-N-phenylmethanesulfonamide
CID 21183789
N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]azetidin-3-yl]-N-(3,5-difluorophenyl)methanesulfonamide
CID 10226707
N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
CID 74951282
N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
CID 74832589
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 74951790
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide
CID 68638584
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide
CID 67239291
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide
CID 67239428
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-pyridin-2-ylbenzamide
CID 44815142
1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine
CID 69157355
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 44814977

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate?
The IUPAC name of [4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate (CID 162713233) is [4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate.
What is the SMILES notation for [4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate?
The canonical SMILES for [4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate is CS(=O)(=O)N(c1cc(F)cc(F)c1)C1CN([C@@H](c2ccccc2)c2ccc(OC=O)cc2)C1.
What is the InChIKey of [4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate?
The InChIKey is CDPYSUHRZARWAR-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H22F2N2O4S/c1-33(30,31)28(21-12-19(25)11-20(26)13-21)22-14-27(15-22)24(17-5-3-2-4-6-17)18-7-9-23(10-8-18)32-16-29/h2-13,16,22,24H,14-15H2,1H3/t24-/m0/s1.
What are the key properties of [4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate?
[4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate has a molecular weight of 472.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate is sourced from PubChem (CID 162713233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).