2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid

C28H20F6N2O10S2 — CID 122184785

IUPAC2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H20F6N2O10S2/c29-27(30,31)45-17-5-9-19(10-6-17)47(41,42)35(15-25(37)38)23-13-14-24(22-4-2-1-3-21(22)23)36(16-26(39)40)48(43,44)20-11-7-18(8-12-20)46-28(32,33)34/h1-14H,15-16H2,(H,37,38)(H,39,40)
InChIKeyUPOQLFVGZWOMQY-UHFFFAOYSA-N
MW722.59 g/mol
LogP5.20
Rot. Bonds12

About 2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid

2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid (PubChem CID 122184785) has the molecular formula C28H20F6N2O10S2 and a molecular weight of 722.59 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
PubChem CID122184785
Molecular FormulaC28H20F6N2O10S2
Molecular Weight722.59 g/mol
Exact Mass722.05
IUPAC Name2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H20F6N2O10S2/c29-27(30,31)45-17-5-9-19(10-6-17)47(41,42)35(15-25(37)38)23-13-14-24(22-4-2-1-3-21(22)23)36(16-26(39)40)48(43,44)20-11-7-18(8-12-20)46-28(32,33)34/h1-14H,15-16H2,(H,37,38)(H,39,40)
InChIKeyUPOQLFVGZWOMQY-UHFFFAOYSA-N
XLogP5.20
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.59
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid (CID 122184785) is 2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid is O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid?
The InChIKey is UPOQLFVGZWOMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N2O10S2/c29-27(30,31)45-17-5-9-19(10-6-17)47(41,42)35(15-25(37)38)23-13-14-24(22-4-2-1-3-21(22)23)36(16-26(39)40)48(43,44)20-11-7-18(8-12-20)46-28(32,33)34/h1-14H,15-16H2,(H,37,38)(H,39,40).
What are the key properties of 2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid?
2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid has a molecular weight of 722.59 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 122184785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).