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

C23H26ClN5O4S — CID 44555350

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)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)c3c(C)cccc3Cl)C2=O)cc1
InChIInChI=1S/C23H26ClN5O4S/c1-14-10-11-29(28-34(32,33)21-15(2)4-3-5-19(21)24)23(31)18(14)12-20(30)27-13-16-6-8-17(9-7-16)22(25)26/h3-9,28H,10-13H2,1-2H3,(H3,25,26)(H,27,30)
InChIKeyGBTNQKZHXAJHFY-UHFFFAOYSA-N
MW504.01 g/mol
LogP2.38
Rot. Bonds8

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

N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide (PubChem CID 44555350) has the molecular formula C23H26ClN5O4S and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide
PubChem CID44555350
Molecular FormulaC23H26ClN5O4S
Molecular Weight504.01 g/mol
Exact Mass503.14
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)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)c3c(C)cccc3Cl)C2=O)cc1
InChIInChI=1S/C23H26ClN5O4S/c1-14-10-11-29(28-34(32,33)21-15(2)4-3-5-19(21)24)23(31)18(14)12-20(30)27-13-16-6-8-17(9-7-16)22(25)26/h3-9,28H,10-13H2,1-2H3,(H3,25,26)(H,27,30)
InChIKeyGBTNQKZHXAJHFY-UHFFFAOYSA-N
XLogP2.38
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 140513391
N-[(3-amino-4-methylphenyl)methyl]-2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-6-oxo-2,3-dihydropyridin-5-yl]acetamide
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N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride
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2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
CID 45263360
N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
CID 79155826
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
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CID 45263667
2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10160362
2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
CID 45263335
N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
CID 10141518
methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate
CID 46561005

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide (CID 44555350) is N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)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)c3c(C)cccc3Cl)C2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide?
The InChIKey is GBTNQKZHXAJHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-14-10-11-29(28-34(32,33)21-15(2)4-3-5-19(21)24)23(31)18(14)12-20(30)27-13-16-6-8-17(9-7-16)22(25)26/h3-9,28H,10-13H2,1-2H3,(H3,25,26)(H,27,30).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide has a molecular weight of 504.01 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide is sourced from PubChem (CID 44555350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).