N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide

C20H28N6O5S — CID 22949227

IUPACN-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
SMILES[H]/N=C(\N)N(CC)OCCNC(=O)Cn1c(C)ccc(NS(=O)(=O)c2cccc(C)c2)c1=O
InChIInChI=1S/C20H28N6O5S/c1-4-26(20(21)22)31-11-10-23-18(27)13-25-15(3)8-9-17(19(25)28)24-32(29,30)16-7-5-6-14(2)12-16/h5-9,12,24H,4,10-11,13H2,1-3H3,(H3,21,22)(H,23,27)
InChIKeyHXADUCKHBYMBKV-UHFFFAOYSA-N
MW464.55 g/mol
LogP0.53
Rot. Bonds10

About N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide

N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide (PubChem CID 22949227) has the molecular formula C20H28N6O5S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
PubChem CID22949227
Molecular FormulaC20H28N6O5S
Molecular Weight464.55 g/mol
Exact Mass464.18
IUPAC NameN-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
SMILES[H]/N=C(\N)N(CC)OCCNC(=O)Cn1c(C)ccc(NS(=O)(=O)c2cccc(C)c2)c1=O
InChIInChI=1S/C20H28N6O5S/c1-4-26(20(21)22)31-11-10-23-18(27)13-25-15(3)8-9-17(19(25)28)24-32(29,30)16-7-5-6-14(2)12-16/h5-9,12,24H,4,10-11,13H2,1-3H3,(H3,21,22)(H,23,27)
InChIKeyHXADUCKHBYMBKV-UHFFFAOYSA-N
XLogP0.53
TPSA159.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?
The IUPAC name of N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide (CID 22949227) is N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide.
What is the SMILES notation for N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?
The canonical SMILES for N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide is [H]/N=C(\N)N(CC)OCCNC(=O)Cn1c(C)ccc(NS(=O)(=O)c2cccc(C)c2)c1=O.
What is the InChIKey of N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?
The InChIKey is HXADUCKHBYMBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O5S/c1-4-26(20(21)22)31-11-10-23-18(27)13-25-15(3)8-9-17(19(25)28)24-32(29,30)16-7-5-6-14(2)12-16/h5-9,12,24H,4,10-11,13H2,1-3H3,(H3,21,22)(H,23,27).
What are the key properties of N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?
N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide has a molecular weight of 464.55 g/mol, XLogP of 0.53, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 22949227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).