2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid

C25H29N3O4S — CID 53259981

IUPAC2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H29N3O4S/c1-25(2,3)20-14-12-19(13-15-20)17-28(33(31,32)22-9-5-4-6-10-22)18-21-8-7-11-23(27-21)26-16-24(29)30/h4-15H,16-18H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyJRSSKKAVIYPECV-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.27
Rot. Bonds9

About 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53259981) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53259981
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H29N3O4S/c1-25(2,3)20-14-12-19(13-15-20)17-28(33(31,32)22-9-5-4-6-10-22)18-21-8-7-11-23(27-21)26-16-24(29)30/h4-15H,16-18H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyJRSSKKAVIYPECV-UHFFFAOYSA-N
XLogP4.27
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)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-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (CID 53259981) is 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is JRSSKKAVIYPECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-25(2,3)20-14-12-19(13-15-20)17-28(33(31,32)22-9-5-4-6-10-22)18-21-8-7-11-23(27-21)26-16-24(29)30/h4-15H,16-18H2,1-3H3,(H,26,27)(H,29,30).
What are the key properties of 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 467.59 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53259981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).