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

C24H29ClN4O4S — CID 155569438

IUPAC2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2cc(NCC(=O)O)ccn2)S(=O)(=O)c2cccnc2)cc1.Cl
InChIInChI=1S/C24H28N4O4S.ClH/c1-24(2,3)19-8-6-18(7-9-19)16-28(33(31,32)22-5-4-11-25-14-22)17-21-13-20(10-12-26-21)27-15-23(29)30;/h4-14H,15-17H2,1-3H3,(H,26,27)(H,29,30);1H
InChIKeyAGQWGWXLTCFGBM-UHFFFAOYSA-N
MW505.04 g/mol
LogP4.08
Rot. Bonds9

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

2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 155569438) has the molecular formula C24H29ClN4O4S and a molecular weight of 505.04 g/mol. Its IUPAC name is 2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID155569438
Molecular FormulaC24H29ClN4O4S
Molecular Weight505.04 g/mol
Exact Mass504.16
IUPAC Name2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2cc(NCC(=O)O)ccn2)S(=O)(=O)c2cccnc2)cc1.Cl
InChIInChI=1S/C24H28N4O4S.ClH/c1-24(2,3)19-8-6-18(7-9-19)16-28(33(31,32)22-5-4-11-25-14-22)17-21-13-20(10-12-26-21)27-15-23(29)30;/h4-14H,15-17H2,1-3H3,(H,26,27)(H,29,30);1H
InChIKeyAGQWGWXLTCFGBM-UHFFFAOYSA-N
XLogP4.08
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride (CID 155569438) is 2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride is CC(C)(C)c1ccc(CN(Cc2cc(NCC(=O)O)ccn2)S(=O)(=O)c2cccnc2)cc1.Cl.
What is the InChIKey of 2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is AGQWGWXLTCFGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S.ClH/c1-24(2,3)19-8-6-18(7-9-19)16-28(33(31,32)22-5-4-11-25-14-22)17-21-13-20(10-12-26-21)27-15-23(29)30;/h4-14H,15-17H2,1-3H3,(H,26,27)(H,29,30);1H.
What are the key properties of 2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride?
2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 505.04 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-4-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 155569438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).