2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide

C20H26N6O5S — CID 54121567

IUPAC2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide
SMILESNC(N)=NOCC1(NC(=O)Cn2cccc(CNS(=O)(=O)Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C20H26N6O5S/c21-19(22)25-31-14-20(8-9-20)24-17(27)12-26-10-4-7-16(18(26)28)11-23-32(29,30)13-15-5-2-1-3-6-15/h1-7,10,23H,8-9,11-14H2,(H,24,27)(H4,21,22,25)
InChIKeyNOBJZECTTLMLGS-UHFFFAOYSA-N
MW462.53 g/mol
LogP-0.68
Rot. Bonds11

About 2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide

2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide (PubChem CID 54121567) has the molecular formula C20H26N6O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide.

Molecular Properties

Compound Name2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide
PubChem CID54121567
Molecular FormulaC20H26N6O5S
Molecular Weight462.53 g/mol
Exact Mass462.17
IUPAC Name2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide
SMILESNC(N)=NOCC1(NC(=O)Cn2cccc(CNS(=O)(=O)Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C20H26N6O5S/c21-19(22)25-31-14-20(8-9-20)24-17(27)12-26-10-4-7-16(18(26)28)11-23-32(29,30)13-15-5-2-1-3-6-15/h1-7,10,23H,8-9,11-14H2,(H,24,27)(H4,21,22,25)
InChIKeyNOBJZECTTLMLGS-UHFFFAOYSA-N
XLogP-0.68
TPSA170.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 5-0.68
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide?
The IUPAC name of 2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide (CID 54121567) is 2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide.
What is the SMILES notation for 2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide?
The canonical SMILES for 2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide is NC(N)=NOCC1(NC(=O)Cn2cccc(CNS(=O)(=O)Cc3ccccc3)c2=O)CC1.
What is the InChIKey of 2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide?
The InChIKey is NOBJZECTTLMLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O5S/c21-19(22)25-31-14-20(8-9-20)24-17(27)12-26-10-4-7-16(18(26)28)11-23-32(29,30)13-15-5-2-1-3-6-15/h1-7,10,23H,8-9,11-14H2,(H,24,27)(H4,21,22,25).
What are the key properties of 2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide?
2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide has a molecular weight of 462.53 g/mol, XLogP of -0.68, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(benzylsulfonylamino)methyl]-2-oxo-1-pyridinyl]-N-[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]acetamide is sourced from PubChem (CID 54121567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).