2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide

C21H23N5O4S2 — CID 10162441

IUPAC2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)s1
InChIInChI=1S/C21H23N5O4S2/c1-14-7-9-17(25-32(29,30)13-15-5-3-2-4-6-15)21(28)26(14)12-19(27)24-11-16-8-10-18(31-16)20(22)23/h2-10,25H,11-13H2,1H3,(H3,22,23)(H,24,27)
InChIKeyMHZINYCTUDNOIC-UHFFFAOYSA-N
MW473.58 g/mol
LogP1.76
Rot. Bonds9

About 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide

2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide (PubChem CID 10162441) has the molecular formula C21H23N5O4S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide
PubChem CID10162441
Molecular FormulaC21H23N5O4S2
Molecular Weight473.58 g/mol
Exact Mass473.12
IUPAC Name2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)s1
InChIInChI=1S/C21H23N5O4S2/c1-14-7-9-17(25-32(29,30)13-15-5-3-2-4-6-15)21(28)26(14)12-19(27)24-11-16-8-10-18(31-16)20(22)23/h2-10,25H,11-13H2,1H3,(H3,22,23)(H,24,27)
InChIKeyMHZINYCTUDNOIC-UHFFFAOYSA-N
XLogP1.76
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 51.76
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 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide (CID 10162441) is 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)s1.
What is the InChIKey of 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide?
The InChIKey is MHZINYCTUDNOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S2/c1-14-7-9-17(25-32(29,30)13-15-5-3-2-4-6-15)21(28)26(14)12-19(27)24-11-16-8-10-18(31-16)20(22)23/h2-10,25H,11-13H2,1H3,(H3,22,23)(H,24,27).
What are the key properties of 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide?
2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide has a molecular weight of 473.58 g/mol, XLogP of 1.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 10162441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).