2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C25H29Cl2N3O4S — CID 155527946

IUPAC2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C25H28ClN3O4S.ClH/c1-25(2,3)19-12-10-18(11-13-19)16-29(34(32,33)22-8-4-6-20(26)14-22)17-21-7-5-9-23(28-21)27-15-24(30)31;/h4-14H,15-17H2,1-3H3,(H,27,28)(H,30,31);1H
InChIKeyASOMXPLMWQYOMF-UHFFFAOYSA-N
MW538.50 g/mol
LogP5.34
Rot. Bonds9

About 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 155527946) has the molecular formula C25H29Cl2N3O4S and a molecular weight of 538.50 g/mol. Its IUPAC name is 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID155527946
Molecular FormulaC25H29Cl2N3O4S
Molecular Weight538.50 g/mol
Exact Mass537.13
IUPAC Name2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C25H28ClN3O4S.ClH/c1-25(2,3)19-12-10-18(11-13-19)16-29(34(32,33)22-8-4-6-20(26)14-22)17-21-7-5-9-23(28-21)27-15-24(30)31;/h4-14H,15-17H2,1-3H3,(H,27,28)(H,30,31);1H
InChIKeyASOMXPLMWQYOMF-UHFFFAOYSA-N
XLogP5.34
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 155527946) is 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccc(Cl)c2)cc1.Cl.
What is the InChIKey of 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is ASOMXPLMWQYOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4S.ClH/c1-25(2,3)19-12-10-18(11-13-19)16-29(34(32,33)22-8-4-6-20(26)14-22)17-21-7-5-9-23(28-21)27-15-24(30)31;/h4-14H,15-17H2,1-3H3,(H,27,28)(H,30,31);1H.
What are the key properties of 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 538.50 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-tert-butylphenyl)methyl-(3-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 155527946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).