2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C26H32ClN3O5S — CID 70815427

IUPAC2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2cccc(NCC(=O)O)n2)cc1.Cl
InChIInChI=1S/C26H31N3O5S.ClH/c1-26(2,3)20-10-8-19(9-11-20)17-29(35(32,33)23-14-12-22(34-4)13-15-23)18-21-6-5-7-24(28-21)27-16-25(30)31;/h5-15H,16-18H2,1-4H3,(H,27,28)(H,30,31);1H
InChIKeyQLTGIBRZYLREQV-UHFFFAOYSA-N
MW534.08 g/mol
LogP4.70
Rot. Bonds10

About 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 70815427) has the molecular formula C26H32ClN3O5S and a molecular weight of 534.08 g/mol. Its IUPAC name is 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID70815427
Molecular FormulaC26H32ClN3O5S
Molecular Weight534.08 g/mol
Exact Mass533.18
IUPAC Name2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2cccc(NCC(=O)O)n2)cc1.Cl
InChIInChI=1S/C26H31N3O5S.ClH/c1-26(2,3)20-10-8-19(9-11-20)17-29(35(32,33)23-14-12-22(34-4)13-15-23)18-21-6-5-7-24(28-21)27-16-25(30)31;/h5-15H,16-18H2,1-4H3,(H,27,28)(H,30,31);1H
InChIKeyQLTGIBRZYLREQV-UHFFFAOYSA-N
XLogP4.70
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.08
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride with MolForge

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Related Compounds

2-[[6-[[Benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70816208
US9676720, Example 7
CID 86295525
US9676720, Example 9
CID 86295527
US9676720, Example 10
CID 86295528
US9676720, Example 11
CID 86295529
2-[[3-[1-[[6-(3-Methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid
CID 70976962
US9676720, Comparative example 13
CID 118689855
US9676720, Comparative example 11
CID 118689993
US9676720, Comparative example 15
CID 133081884
US9676720, Comparative example 14
CID 118689867
2-[(4-methoxyphenyl)sulfonylamino]-N-quinolin-2-ylacetamide
CID 17398529
2-[[6-[[(4-Tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53259985

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 70815427) is 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is COc1ccc(S(=O)(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2cccc(NCC(=O)O)n2)cc1.Cl.
What is the InChIKey of 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is QLTGIBRZYLREQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S.ClH/c1-26(2,3)20-10-8-19(9-11-20)17-29(35(32,33)23-14-12-22(34-4)13-15-23)18-21-6-5-7-24(28-21)27-16-25(30)31;/h5-15H,16-18H2,1-4H3,(H,27,28)(H,30,31);1H.
What are the key properties of 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 534.08 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 70815427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).