N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide

C22H22FN5O5S — CID 10163266

IUPACN-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2cccc(NS(=O)(=O)c3cccc(OC)c3)c2=O)c(F)c1
InChIInChI=1S/C22H22FN5O5S/c1-33-16-4-2-5-17(11-16)34(31,32)27-19-6-3-9-28(22(19)30)13-20(29)26-12-15-8-7-14(21(24)25)10-18(15)23/h2-11,27H,12-13H2,1H3,(H3,24,25)(H,26,29)
InChIKeyQEIZOZWDTCKRDF-UHFFFAOYSA-N
MW487.51 g/mol
LogP1.40
Rot. Bonds9

About N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide

N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide (PubChem CID 10163266) has the molecular formula C22H22FN5O5S and a molecular weight of 487.51 g/mol. Its IUPAC name is N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
PubChem CID10163266
Molecular FormulaC22H22FN5O5S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC NameN-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2cccc(NS(=O)(=O)c3cccc(OC)c3)c2=O)c(F)c1
InChIInChI=1S/C22H22FN5O5S/c1-33-16-4-2-5-17(11-16)34(31,32)27-19-6-3-9-28(22(19)30)13-20(29)26-12-15-8-7-14(21(24)25)10-18(15)23/h2-11,27H,12-13H2,1H3,(H3,24,25)(H,26,29)
InChIKeyQEIZOZWDTCKRDF-UHFFFAOYSA-N
XLogP1.40
TPSA156.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?
The IUPAC name of N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide (CID 10163266) is N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?
The canonical SMILES for N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2cccc(NS(=O)(=O)c3cccc(OC)c3)c2=O)c(F)c1.
What is the InChIKey of N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?
The InChIKey is QEIZOZWDTCKRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5S/c1-33-16-4-2-5-17(11-16)34(31,32)27-19-6-3-9-28(22(19)30)13-20(29)26-12-15-8-7-14(21(24)25)10-18(15)23/h2-11,27H,12-13H2,1H3,(H3,24,25)(H,26,29).
What are the key properties of N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?
N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide has a molecular weight of 487.51 g/mol, XLogP of 1.40, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 10163266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).