2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride

C23H25ClN4O4S — CID 45263360

IUPAC2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccc(NS(=O)(=O)c3ccccc3)c2O)cc1
InChIInChI=1S/C23H24N4O4S.ClH/c1-15-7-12-20(27-32(30,31)18-5-3-2-4-6-18)22(29)19(15)13-21(28)26-14-16-8-10-17(11-9-16)23(24)25;/h2-12,27,29H,13-14H2,1H3,(H3,24,25)(H,26,28);1H
InChIKeyIFXVVVFEPQYNOV-UHFFFAOYSA-N
MW489.00 g/mol
LogP3.07
Rot. Bonds8

About 2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride

2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride (PubChem CID 45263360) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is 2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
PubChem CID45263360
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC Name2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccc(NS(=O)(=O)c3ccccc3)c2O)cc1
InChIInChI=1S/C23H24N4O4S.ClH/c1-15-7-12-20(27-32(30,31)18-5-3-2-4-6-18)22(29)19(15)13-21(28)26-14-16-8-10-17(11-9-16)23(24)25;/h2-12,27,29H,13-14H2,1H3,(H3,24,25)(H,26,28);1H
InChIKeyIFXVVVFEPQYNOV-UHFFFAOYSA-N
XLogP3.07
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
CID 45263335
N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride
CID 45263329
N-[(4-carbamimidoylphenyl)methyl]-2-[4-methyl-2-oxo-1-(2-phenylethylamino)-3-pyridinyl]acetamide;hydrochloride
CID 45263667
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-hydroxy-6-methyl-3-[(3-methylphenyl)sulfonylamino]phenyl]acetamide;hydrochloride
CID 22475343
N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride
CID 45263670
4-(benzenesulfonamido)-N-[(4-fluorophenyl)methyl]-3-methylbenzamide
CID 30391889
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
N-[(4-carbamimidoylphenyl)methyl]-2-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 73052178
N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 71477981
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride?
The IUPAC name of 2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride (CID 45263360) is 2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride?
The canonical SMILES for 2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccc(NS(=O)(=O)c3ccccc3)c2O)cc1.
What is the InChIKey of 2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride?
The InChIKey is IFXVVVFEPQYNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S.ClH/c1-15-7-12-20(27-32(30,31)18-5-3-2-4-6-18)22(29)19(15)13-21(28)26-14-16-8-10-17(11-9-16)23(24)25;/h2-12,27,29H,13-14H2,1H3,(H3,24,25)(H,26,28);1H.
What are the key properties of 2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride?
2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride has a molecular weight of 489.00 g/mol, XLogP of 3.07, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 45263360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).