methyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid

C23H22N6O5S — CID 51002520

IUPACmethyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid
SMILESCN(C(=O)O)c1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cc[n+]([O-])cc2)n1
InChIInChI=1S/C23H22N6O5S/c1-26(23(30)31)22-5-2-4-19(25-22)17-28(35(33,34)21-10-14-27(32)15-11-21)16-18-6-8-20(9-7-18)29-13-3-12-24-29/h2-15H,16-17H2,1H3,(H,30,31)
InChIKeyUXBDWJBQBSZBDP-UHFFFAOYSA-N
MW494.53 g/mol
LogP2.41
Rot. Bonds8

About methyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid

methyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid (PubChem CID 51002520) has the molecular formula C23H22N6O5S and a molecular weight of 494.53 g/mol. Its IUPAC name is methyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid
PubChem CID51002520
Molecular FormulaC23H22N6O5S
Molecular Weight494.53 g/mol
Exact Mass494.14
IUPAC Namemethyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid
SMILESCN(C(=O)O)c1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cc[n+]([O-])cc2)n1
InChIInChI=1S/C23H22N6O5S/c1-26(23(30)31)22-5-2-4-19(25-22)17-28(35(33,34)21-10-14-27(32)15-11-21)16-18-6-8-20(9-7-18)29-13-3-12-24-29/h2-15H,16-17H2,1H3,(H,30,31)
InChIKeyUXBDWJBQBSZBDP-UHFFFAOYSA-N
XLogP2.41
TPSA135.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid?
The IUPAC name of methyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid (CID 51002520) is methyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for methyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid?
The canonical SMILES for methyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid is CN(C(=O)O)c1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cc[n+]([O-])cc2)n1.
What is the InChIKey of methyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid?
The InChIKey is UXBDWJBQBSZBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5S/c1-26(23(30)31)22-5-2-4-19(25-22)17-28(35(33,34)21-10-14-27(32)15-11-21)16-18-6-8-20(9-7-18)29-13-3-12-24-29/h2-15H,16-17H2,1H3,(H,30,31).
What are the key properties of methyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid?
methyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid has a molecular weight of 494.53 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-[[(1-oxidopyridin-1-ium-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 51002520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).