2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride

C25H31ClN4O4S — CID 155541718

IUPAC2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride
SMILESCN(CC(=O)O)c1cccc(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2cccnc2)n1.Cl
InChIInChI=1S/C25H30N4O4S.ClH/c1-25(2,3)20-12-10-19(11-13-20)16-29(34(32,33)22-8-6-14-26-15-22)17-21-7-5-9-23(27-21)28(4)18-24(30)31;/h5-15H,16-18H2,1-4H3,(H,30,31);1H
InChIKeyOHTBPAKFFJTPBA-UHFFFAOYSA-N
MW519.07 g/mol
LogP4.11
Rot. Bonds9

About 2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride

2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride (PubChem CID 155541718) has the molecular formula C25H31ClN4O4S and a molecular weight of 519.07 g/mol. Its IUPAC name is 2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride
PubChem CID155541718
Molecular FormulaC25H31ClN4O4S
Molecular Weight519.07 g/mol
Exact Mass518.18
IUPAC Name2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride
SMILESCN(CC(=O)O)c1cccc(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2cccnc2)n1.Cl
InChIInChI=1S/C25H30N4O4S.ClH/c1-25(2,3)20-12-10-19(11-13-20)16-29(34(32,33)22-8-6-14-26-15-22)17-21-7-5-9-23(27-21)28(4)18-24(30)31;/h5-15H,16-18H2,1-4H3,(H,30,31);1H
InChIKeyOHTBPAKFFJTPBA-UHFFFAOYSA-N
XLogP4.11
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-[[(4-Pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 44230722
2-[[6-[[[4-(1-Ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260154
2-[[6-[[[4-(1-Propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260155
2-[[6-[[[4-(1-Ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260293
2-[[6-[[[4-(4-Chlorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717319
2-[[6-[[[4-(4-Fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717493
2-[[6-[[(4-Pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717697
2-[[6-[[(4-Phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717740
2-[[6-[[(4-Tert-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815457
2-[[6-[[(4-Tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815480
2-[[6-[[(4-Tert-butylphenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815631
2-[[6-[[(4-Tert-butylphenyl)methyl-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815856

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride (CID 155541718) is 2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride is CN(CC(=O)O)c1cccc(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2cccnc2)n1.Cl.
What is the InChIKey of 2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride?
The InChIKey is OHTBPAKFFJTPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S.ClH/c1-25(2,3)20-12-10-19(11-13-20)16-29(34(32,33)22-8-6-14-26-15-22)17-21-7-5-9-23(27-21)28(4)18-24(30)31;/h5-15H,16-18H2,1-4H3,(H,30,31);1H.
What are the key properties of 2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride?
2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride has a molecular weight of 519.07 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-methylamino]acetic acid;hydrochloride is sourced from PubChem (CID 155541718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).