N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide

C23H27N5O5S — CID 45486768

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CC2=C(C)CCN(NS(=O)(=O)c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C23H27N5O5S/c1-15-10-11-28(27-34(31,32)19-5-3-4-18(12-19)33-2)23(30)20(15)13-21(29)26-14-16-6-8-17(9-7-16)22(24)25/h3-9,12,27H,10-11,13-14H2,1-2H3,(H3,24,25)(H,26,29)
InChIKeyGLLWYOZKMXWFJX-UHFFFAOYSA-N
MW485.57 g/mol
LogP1.43
Rot. Bonds9

About N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide (PubChem CID 45486768) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide
PubChem CID45486768
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CC2=C(C)CCN(NS(=O)(=O)c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C23H27N5O5S/c1-15-10-11-28(27-34(31,32)19-5-3-4-18(12-19)33-2)23(30)20(15)13-21(29)26-14-16-6-8-17(9-7-16)22(24)25/h3-9,12,27H,10-11,13-14H2,1-2H3,(H3,24,25)(H,26,29)
InChIKeyGLLWYOZKMXWFJX-UHFFFAOYSA-N
XLogP1.43
TPSA154.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide (CID 45486768) is N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)CC2=C(C)CCN(NS(=O)(=O)c3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide?
The InChIKey is GLLWYOZKMXWFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-15-10-11-28(27-34(31,32)19-5-3-4-18(12-19)33-2)23(30)20(15)13-21(29)26-14-16-6-8-17(9-7-16)22(24)25/h3-9,12,27H,10-11,13-14H2,1-2H3,(H3,24,25)(H,26,29).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide has a molecular weight of 485.57 g/mol, XLogP of 1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide is sourced from PubChem (CID 45486768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).