4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid

C24H22F2N2O4S — CID 162713240

IUPAC4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid
SMILESCS(=O)(=O)N(c1cc(F)cc(F)c1)C1CN([C@H](c2ccccc2)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C24H22F2N2O4S/c1-33(31,32)28(21-12-19(25)11-20(26)13-21)22-14-27(15-22)23(16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(29)30/h2-13,22-23H,14-15H2,1H3,(H,29,30)/t23-/m1/s1
InChIKeyBQALFUDMBMKOHE-HSZRJFAPSA-N
MW472.51 g/mol
LogP3.90
Rot. Bonds7

About 4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid

4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid (PubChem CID 162713240) has the molecular formula C24H22F2N2O4S and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid
PubChem CID162713240
Molecular FormulaC24H22F2N2O4S
Molecular Weight472.51 g/mol
Exact Mass472.13
IUPAC Name4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid
SMILESCS(=O)(=O)N(c1cc(F)cc(F)c1)C1CN([C@H](c2ccccc2)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C24H22F2N2O4S/c1-33(31,32)28(21-12-19(25)11-20(26)13-21)22-14-27(15-22)23(16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(29)30/h2-13,22-23H,14-15H2,1H3,(H,29,30)/t23-/m1/s1
InChIKeyBQALFUDMBMKOHE-HSZRJFAPSA-N
XLogP3.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid?
The IUPAC name of 4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid (CID 162713240) is 4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid.
What is the SMILES notation for 4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid?
The canonical SMILES for 4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid is CS(=O)(=O)N(c1cc(F)cc(F)c1)C1CN([C@H](c2ccccc2)c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid?
The InChIKey is BQALFUDMBMKOHE-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22F2N2O4S/c1-33(31,32)28(21-12-19(25)11-20(26)13-21)22-14-27(15-22)23(16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(29)30/h2-13,22-23H,14-15H2,1H3,(H,29,30)/t23-/m1/s1.
What are the key properties of 4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid?
4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid has a molecular weight of 472.51 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid is sourced from PubChem (CID 162713240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).