(2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid

C23H19FN2O7S — CID 25058128

IUPAC(2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid
SMILESN#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc3c2)c(F)c1
InChIInChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1
InChIKeyIRJUSGUHNFMVCK-OAQYLSRUSA-N
MW486.48 g/mol
LogP3.03
Rot. Bonds10

About (2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid

(2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid (PubChem CID 25058128) has the molecular formula C23H19FN2O7S and a molecular weight of 486.48 g/mol. Its IUPAC name is (2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid
PubChem CID25058128
Molecular FormulaC23H19FN2O7S
Molecular Weight486.48 g/mol
Exact Mass486.09
IUPAC Name(2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid
SMILESN#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc3c2)c(F)c1
InChIInChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1
InChIKeyIRJUSGUHNFMVCK-OAQYLSRUSA-N
XLogP3.03
TPSA153.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid (CID 25058128) is (2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid is N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc3c2)c(F)c1.
What is the InChIKey of (2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid?
The InChIKey is IRJUSGUHNFMVCK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1.
What are the key properties of (2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid?
(2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid has a molecular weight of 486.48 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid is sourced from PubChem (CID 25058128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).