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

C25H28ClN3O4S — CID 53259984

IUPAC2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H28ClN3O4S/c1-25(2,3)19-9-7-18(8-10-19)16-29(34(32,33)22-13-11-20(26)12-14-22)17-21-5-4-6-23(28-21)27-15-24(30)31/h4-14H,15-17H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyZMBRMJAJXPNTQN-UHFFFAOYSA-N
MW502.04 g/mol
LogP4.92
Rot. Bonds9

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

2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53259984) has the molecular formula C25H28ClN3O4S and a molecular weight of 502.04 g/mol. Its IUPAC name is 2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53259984
Molecular FormulaC25H28ClN3O4S
Molecular Weight502.04 g/mol
Exact Mass501.15
IUPAC Name2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H28ClN3O4S/c1-25(2,3)19-9-7-18(8-10-19)16-29(34(32,33)22-13-11-20(26)12-14-22)17-21-5-4-6-23(28-21)27-15-24(30)31/h4-14H,15-17H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyZMBRMJAJXPNTQN-UHFFFAOYSA-N
XLogP4.92
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-[[(4-tert-butylphenyl)methyl-(2-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 155532594
3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride
CID 155521506
2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260285
2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70816091
2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70816514
2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
CID 51002524
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
2-[[6-[[[4-(4-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 118689913
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 126005686
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
N-benzyl-4-chloro-N-[[4-[(propanoylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 26861330

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53259984) is 2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is ZMBRMJAJXPNTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4S/c1-25(2,3)19-9-7-18(8-10-19)16-29(34(32,33)22-13-11-20(26)12-14-22)17-21-5-4-6-23(28-21)27-15-24(30)31/h4-14H,15-17H2,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 502.04 g/mol, XLogP of 4.92, 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-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53259984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).