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

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Related Compounds

2-[[6-[[(4-Tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815427
US9676720, Example 7
CID 86295525
US9676720, Example 9
CID 86295527
US9676720, Example 11
CID 86295529
US9676720, Example 12
CID 86295737
2-[[3-[1-[[6-(3-Methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid
CID 70976962
Methyl 2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetate
CID 70977442
US9676720, Comparative example 13
CID 118689855
US9676720, Comparative example 11
CID 118689993
US9676720, Comparative example 12
CID 133081883
US9676720, Comparative example 15
CID 133081884
US9676720, Comparative example 14
CID 118689867

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).