N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride

C23H26ClN5O5S — CID 45263671

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccn(NS(=O)(=O)c3cccc(OC)c3)c2=O)cc1
InChIInChI=1S/C23H25N5O5S.ClH/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;/h3-12,27H,13-14H2,1-2H3,(H3,24,25)(H,26,29);1H
InChIKeyHNEBRYYIRLPSDP-UHFFFAOYSA-N
MW520.01 g/mol
LogP1.66
Rot. Bonds9

About N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride

N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride (PubChem CID 45263671) has the molecular formula C23H26ClN5O5S and a molecular weight of 520.01 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride
PubChem CID45263671
Molecular FormulaC23H26ClN5O5S
Molecular Weight520.01 g/mol
Exact Mass519.13
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(C)ccn(NS(=O)(=O)c3cccc(OC)c3)c2=O)cc1
InChIInChI=1S/C23H25N5O5S.ClH/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;/h3-12,27H,13-14H2,1-2H3,(H3,24,25)(H,26,29);1H
InChIKeyHNEBRYYIRLPSDP-UHFFFAOYSA-N
XLogP1.66
TPSA156.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-2-oxo-3-pyridinyl]acetamide;hydrochloride?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride (CID 45263671) is N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(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-2-oxo-3-pyridinyl]acetamide;hydrochloride?
The InChIKey is HNEBRYYIRLPSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S.ClH/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;/h3-12,27H,13-14H2,1-2H3,(H3,24,25)(H,26,29);1H.
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride?
N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride has a molecular weight of 520.01 g/mol, XLogP of 1.66, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(3-methoxyphenyl)sulfonylamino]-4-methyl-2-oxo-3-pyridinyl]acetamide;hydrochloride is sourced from PubChem (CID 45263671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).