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

C28H28N4O5S — CID 133081884

IUPAC2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)ccn1
InChIInChI=1S/C28H28N4O5S/c1-2-37-27-17-23(15-16-29-27)22-13-11-21(12-14-22)19-32(38(35,36)25-8-4-3-5-9-25)20-24-7-6-10-26(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
InChIKeyRDWMXDYLDCNKKO-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.43
Rot. Bonds12

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

2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 133081884) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID133081884
Molecular FormulaC28H28N4O5S
Molecular Weight532.62 g/mol
Exact Mass532.18
IUPAC Name2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)ccn1
InChIInChI=1S/C28H28N4O5S/c1-2-37-27-17-23(15-16-29-27)22-13-11-21(12-14-22)19-32(38(35,36)25-8-4-3-5-9-25)20-24-7-6-10-26(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
InChIKeyRDWMXDYLDCNKKO-UHFFFAOYSA-N
XLogP4.43
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (CID 133081884) is 2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is CCOc1cc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)ccn1.
What is the InChIKey of 2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is RDWMXDYLDCNKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-2-37-27-17-23(15-16-29-27)22-13-11-21(12-14-22)19-32(38(35,36)25-8-4-3-5-9-25)20-24-7-6-10-26(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 532.62 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[benzenesulfonyl-[[4-(2-ethoxy-4-pyridinyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 133081884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).