2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid

C24H25N6O4S+ — CID 51002524

IUPAC2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
SMILESC[n+]1cccc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)Cc2cccc(NCC(=O)O)n2)c1
InChIInChI=1S/C24H24N6O4S/c1-28-13-3-6-22(18-28)35(33,34)29(17-20-5-2-7-23(27-20)25-15-24(31)32)16-19-8-10-21(11-9-19)30-14-4-12-26-30/h2-14,18H,15-17H2,1H3,(H-,25,27,31,32)/p+1
InChIKeyOXBPQZMLNRMPHM-UHFFFAOYSA-O
MW493.57 g/mol
LogP1.98
Rot. Bonds10

About 2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 51002524) has the molecular formula C24H25N6O4S+ and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID51002524
Molecular FormulaC24H25N6O4S+
Molecular Weight493.57 g/mol
Exact Mass493.17
IUPAC Name2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
SMILESC[n+]1cccc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)Cc2cccc(NCC(=O)O)n2)c1
InChIInChI=1S/C24H24N6O4S/c1-28-13-3-6-22(18-28)35(33,34)29(17-20-5-2-7-23(27-20)25-15-24(31)32)16-19-8-10-21(11-9-19)30-14-4-12-26-30/h2-14,18H,15-17H2,1H3,(H-,25,27,31,32)/p+1
InChIKeyOXBPQZMLNRMPHM-UHFFFAOYSA-O
XLogP1.98
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (CID 51002524) is 2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is C[n+]1cccc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)Cc2cccc(NCC(=O)O)n2)c1.
What is the InChIKey of 2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is OXBPQZMLNRMPHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N6O4S/c1-28-13-3-6-22(18-28)35(33,34)29(17-20-5-2-7-23(27-20)25-15-24(31)32)16-19-8-10-21(11-9-19)30-14-4-12-26-30/h2-14,18H,15-17H2,1H3,(H-,25,27,31,32)/p+1.
What are the key properties of 2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 493.57 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 51002524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).