2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid

C29H28N2O5S — CID 121468214

IUPAC2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid
SMILESCCOc1cccc(-c2ccc(CNC(c3cccc(CC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C29H28N2O5S/c1-2-36-25-10-6-8-23(18-25)22-16-14-21(15-17-22)20-30-29(37(34,35)26-11-4-3-5-12-26)27-13-7-9-24(31-27)19-28(32)33/h3-18,29-30H,2,19-20H2,1H3,(H,32,33)
InChIKeyXCMDRVOQZYKRQC-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.04
Rot. Bonds11

About 2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid

2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid (PubChem CID 121468214) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid
PubChem CID121468214
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Name2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid
SMILESCCOc1cccc(-c2ccc(CNC(c3cccc(CC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C29H28N2O5S/c1-2-36-25-10-6-8-23(18-25)22-16-14-21(15-17-22)20-30-29(37(34,35)26-11-4-3-5-12-26)27-13-7-9-24(31-27)19-28(32)33/h3-18,29-30H,2,19-20H2,1H3,(H,32,33)
InChIKeyXCMDRVOQZYKRQC-UHFFFAOYSA-N
XLogP5.04
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid (CID 121468214) is 2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid is CCOc1cccc(-c2ccc(CNC(c3cccc(CC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid?
The InChIKey is XCMDRVOQZYKRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-2-36-25-10-6-8-23(18-25)22-16-14-21(15-17-22)20-30-29(37(34,35)26-11-4-3-5-12-26)27-13-7-9-24(31-27)19-28(32)33/h3-18,29-30H,2,19-20H2,1H3,(H,32,33).
What are the key properties of 2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid?
2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid has a molecular weight of 516.62 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]acetic acid is sourced from PubChem (CID 121468214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).