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

C24H27ClN4O4S — CID 45263335

IUPAC2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccc(NCS(=O)(=O)c3ccccc3)c2O)cc1
InChIInChI=1S/C24H26N4O4S.ClH/c1-16-7-12-21(28-15-33(31,32)19-5-3-2-4-6-19)23(30)20(16)13-22(29)27-14-17-8-10-18(11-9-17)24(25)26;/h2-12,28,30H,13-15H2,1H3,(H3,25,26)(H,27,29);1H
InChIKeyPBEKRIQGBBNTDR-UHFFFAOYSA-N
MW503.02 g/mol
LogP3.11
Rot. Bonds9

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

2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride (PubChem CID 45263335) has the molecular formula C24H27ClN4O4S and a molecular weight of 503.02 g/mol. Its IUPAC name is 2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
PubChem CID45263335
Molecular FormulaC24H27ClN4O4S
Molecular Weight503.02 g/mol
Exact Mass502.14
IUPAC Name2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccc(NCS(=O)(=O)c3ccccc3)c2O)cc1
InChIInChI=1S/C24H26N4O4S.ClH/c1-16-7-12-21(28-15-33(31,32)19-5-3-2-4-6-19)23(30)20(16)13-22(29)27-14-17-8-10-18(11-9-17)24(25)26;/h2-12,28,30H,13-15H2,1H3,(H3,25,26)(H,27,29);1H
InChIKeyPBEKRIQGBBNTDR-UHFFFAOYSA-N
XLogP3.11
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
CID 45263360
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-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3,4-dichlorophenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride
CID 45263670
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10184431
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride
CID 69290685
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide
CID 10186357
N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 71477981
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride?
The IUPAC name of 2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride (CID 45263335) is 2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride?
The canonical SMILES for 2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccc(NCS(=O)(=O)c3ccccc3)c2O)cc1.
What is the InChIKey of 2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride?
The InChIKey is PBEKRIQGBBNTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S.ClH/c1-16-7-12-21(28-15-33(31,32)19-5-3-2-4-6-19)23(30)20(16)13-22(29)27-14-17-8-10-18(11-9-17)24(25)26;/h2-12,28,30H,13-15H2,1H3,(H3,25,26)(H,27,29);1H.
What are the key properties of 2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride?
2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride has a molecular weight of 503.02 g/mol, XLogP of 3.11, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 45263335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).