2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid

C22H18BrF3N2O5S — CID 14720645

IUPAC2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid
SMILESCOc1ccc2c(/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(C)CC(=O)O)cccc2c1C(F)(F)F
InChIInChI=1S/C22H18BrF3N2O5S/c1-28(12-19(29)30)21(27-34(31,32)14-8-6-13(23)7-9-14)17-5-3-4-16-15(17)10-11-18(33-2)20(16)22(24,25)26/h3-11H,12H2,1-2H3,(H,29,30)/b27-21-
InChIKeyZJUOMSBFDDUFMU-MEFGMAGPSA-N
MW559.36 g/mol
LogP4.78
Rot. Bonds6

About 2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid

2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid (PubChem CID 14720645) has the molecular formula C22H18BrF3N2O5S and a molecular weight of 559.36 g/mol. Its IUPAC name is 2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid
PubChem CID14720645
Molecular FormulaC22H18BrF3N2O5S
Molecular Weight559.36 g/mol
Exact Mass558.01
IUPAC Name2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid
SMILESCOc1ccc2c(/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(C)CC(=O)O)cccc2c1C(F)(F)F
InChIInChI=1S/C22H18BrF3N2O5S/c1-28(12-19(29)30)21(27-34(31,32)14-8-6-13(23)7-9-14)17-5-3-4-16-15(17)10-11-18(33-2)20(16)22(24,25)26/h3-11H,12H2,1-2H3,(H,29,30)/b27-21-
InChIKeyZJUOMSBFDDUFMU-MEFGMAGPSA-N
XLogP4.78
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid (CID 14720645) is 2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid is COc1ccc2c(/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(C)CC(=O)O)cccc2c1C(F)(F)F.
What is the InChIKey of 2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid?
The InChIKey is ZJUOMSBFDDUFMU-MEFGMAGPSA-N. The full InChI is InChI=1S/C22H18BrF3N2O5S/c1-28(12-19(29)30)21(27-34(31,32)14-8-6-13(23)7-9-14)17-5-3-4-16-15(17)10-11-18(33-2)20(16)22(24,25)26/h3-11H,12H2,1-2H3,(H,29,30)/b27-21-.
What are the key properties of 2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid?
2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid has a molecular weight of 559.36 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-N-(4-bromophenyl)sulfonyl-C-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonimidoyl]-methylamino]acetic acid is sourced from PubChem (CID 14720645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).