2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid

C36H38N4O6S — CID 68766600

IUPAC2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid
SMILESCCOc1ccc(C(NS(=O)(=O)c2ccc(-c3cn(C(C(=O)O)C(C)C)nn3)cc2)(c2ccccc2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C36H38N4O6S/c1-5-45-30-18-14-28(15-19-30)36(27-10-8-7-9-11-27,29-16-20-31(21-17-29)46-6-2)38-47(43,44)32-22-12-26(13-23-32)33-24-40(39-37-33)34(25(3)4)35(41)42/h7-25,34,38H,5-6H2,1-4H3,(H,41,42)
InChIKeyNUORKXLKHGWWKX-UHFFFAOYSA-N
MW654.79 g/mol
LogP6.29
Rot. Bonds14

About 2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid

2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid (PubChem CID 68766600) has the molecular formula C36H38N4O6S and a molecular weight of 654.79 g/mol. Its IUPAC name is 2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid
PubChem CID68766600
Molecular FormulaC36H38N4O6S
Molecular Weight654.79 g/mol
Exact Mass654.25
IUPAC Name2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid
SMILESCCOc1ccc(C(NS(=O)(=O)c2ccc(-c3cn(C(C(=O)O)C(C)C)nn3)cc2)(c2ccccc2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C36H38N4O6S/c1-5-45-30-18-14-28(15-19-30)36(27-10-8-7-9-11-27,29-16-20-31(21-17-29)46-6-2)38-47(43,44)32-22-12-26(13-23-32)33-24-40(39-37-33)34(25(3)4)35(41)42/h7-25,34,38H,5-6H2,1-4H3,(H,41,42)
InChIKeyNUORKXLKHGWWKX-UHFFFAOYSA-N
XLogP6.29
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid (CID 68766600) is 2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid is CCOc1ccc(C(NS(=O)(=O)c2ccc(-c3cn(C(C(=O)O)C(C)C)nn3)cc2)(c2ccccc2)c2ccc(OCC)cc2)cc1.
What is the InChIKey of 2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid?
The InChIKey is NUORKXLKHGWWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O6S/c1-5-45-30-18-14-28(15-19-30)36(27-10-8-7-9-11-27,29-16-20-31(21-17-29)46-6-2)38-47(43,44)32-22-12-26(13-23-32)33-24-40(39-37-33)34(25(3)4)35(41)42/h7-25,34,38H,5-6H2,1-4H3,(H,41,42).
What are the key properties of 2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid?
2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid has a molecular weight of 654.79 g/mol, XLogP of 6.29, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 68766600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).