4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride

C23H22ClN5O3S — CID 21250266

IUPAC4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(NS(=O)(=O)c4ccccc4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C23H21N5O3S.ClH/c1-28-21-12-11-17(27-32(30,31)18-5-3-2-4-6-18)14-19(21)26-20(23(28)29)13-15-7-9-16(10-8-15)22(24)25;/h2-12,14,27H,13H2,1H3,(H3,24,25);1H
InChIKeyKNVQSNYFFYICCT-UHFFFAOYSA-N
MW483.98 g/mol
LogP3.03
Rot. Bonds6

About 4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride

4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride (PubChem CID 21250266) has the molecular formula C23H22ClN5O3S and a molecular weight of 483.98 g/mol. Its IUPAC name is 4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
PubChem CID21250266
Molecular FormulaC23H22ClN5O3S
Molecular Weight483.98 g/mol
Exact Mass483.11
IUPAC Name4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(NS(=O)(=O)c4ccccc4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C23H21N5O3S.ClH/c1-28-21-12-11-17(27-32(30,31)18-5-3-2-4-6-18)14-19(21)26-20(23(28)29)13-15-7-9-16(10-8-15)22(24)25;/h2-12,14,27H,13H2,1H3,(H3,24,25);1H
InChIKeyKNVQSNYFFYICCT-UHFFFAOYSA-N
XLogP3.03
TPSA130.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 53.03
H-Bond Donors ≤ 53
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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Related Compounds

2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride
CID 21250430
4-[[1-methyl-5-(naphthalen-2-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
CID 11113432
4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
CID 10873499
4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide
CID 21250241
4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride
CID 21250323
ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
CID 23302429
ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate
CID 23302430
4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
CID 21250219
4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
CID 21250427
3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride
CID 21250359
4-[[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302532
4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 139946120

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride (CID 21250266) is 4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(NS(=O)(=O)c4ccccc4)ccc3n(C)c2=O)cc1.
What is the InChIKey of 4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The InChIKey is KNVQSNYFFYICCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S.ClH/c1-28-21-12-11-17(27-32(30,31)18-5-3-2-4-6-18)14-19(21)26-20(23(28)29)13-15-7-9-16(10-8-15)22(24)25;/h2-12,14,27H,13H2,1H3,(H3,24,25);1H.
What are the key properties of 4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride has a molecular weight of 483.98 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 21250266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).