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

C29H29N3O5S — CID 86295528

IUPAC2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C29H29N3O5S/c1-2-37-26-10-6-8-24(18-26)23-16-14-22(15-17-23)20-32(38(35,36)27-11-4-3-5-12-27)21-25-9-7-13-28(31-25)30-19-29(33)34/h3-18H,2,19-21H2,1H3,(H,30,31)(H,33,34)
InChIKeyYPOAWGBYAKGAST-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.03
Rot. Bonds12

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

2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 86295528) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID86295528
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C29H29N3O5S/c1-2-37-26-10-6-8-24(18-26)23-16-14-22(15-17-23)20-32(38(35,36)27-11-4-3-5-12-27)21-25-9-7-13-28(31-25)30-19-29(33)34/h3-18H,2,19-21H2,1H3,(H,30,31)(H,33,34)
InChIKeyYPOAWGBYAKGAST-UHFFFAOYSA-N
XLogP5.03
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (CID 86295528) is 2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is CCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is YPOAWGBYAKGAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-2-37-26-10-6-8-24(18-26)23-16-14-22(15-17-23)20-32(38(35,36)27-11-4-3-5-12-27)21-25-9-7-13-28(31-25)30-19-29(33)34/h3-18H,2,19-21H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 531.63 g/mol, XLogP of 5.03, 12 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]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 86295528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).