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

C25H29ClFN3O4S — CID 70815856

IUPAC2-[[6-[[(4-tert-butylphenyl)methyl-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2F)cc1.Cl
InChIInChI=1S/C25H28FN3O4S.ClH/c1-25(2,3)19-13-11-18(12-14-19)16-29(34(32,33)22-9-5-4-8-21(22)26)17-20-7-6-10-23(28-20)27-15-24(30)31;/h4-14H,15-17H2,1-3H3,(H,27,28)(H,30,31);1H
InChIKeyXIMQEAUQJNVKAC-UHFFFAOYSA-N
MW522.04 g/mol
LogP4.83
Rot. Bonds9

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

2-[[6-[[(4-tert-butylphenyl)methyl-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 70815856) has the molecular formula C25H29ClFN3O4S and a molecular weight of 522.04 g/mol. Its IUPAC name is 2-[[6-[[(4-tert-butylphenyl)methyl-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[(4-tert-butylphenyl)methyl-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID70815856
Molecular FormulaC25H29ClFN3O4S
Molecular Weight522.04 g/mol
Exact Mass521.16
IUPAC Name2-[[6-[[(4-tert-butylphenyl)methyl-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2F)cc1.Cl
InChIInChI=1S/C25H28FN3O4S.ClH/c1-25(2,3)19-13-11-18(12-14-19)16-29(34(32,33)22-9-5-4-8-21(22)26)17-20-7-6-10-23(28-20)27-15-24(30)31;/h4-14H,15-17H2,1-3H3,(H,27,28)(H,30,31);1H
InChIKeyXIMQEAUQJNVKAC-UHFFFAOYSA-N
XLogP4.83
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.04
LogP ≤ 54.83
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-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 70815856) is 2-[[6-[[(4-tert-butylphenyl)methyl-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[(4-tert-butylphenyl)methyl-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[(4-tert-butylphenyl)methyl-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2F)cc1.Cl.
What is the InChIKey of 2-[[6-[[(4-tert-butylphenyl)methyl-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is XIMQEAUQJNVKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S.ClH/c1-25(2,3)19-13-11-18(12-14-19)16-29(34(32,33)22-9-5-4-8-21(22)26)17-20-7-6-10-23(28-20)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-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[[(4-tert-butylphenyl)methyl-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 522.04 g/mol, XLogP of 4.83, 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-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 70815856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).