ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate

C10H21N5O5S — CID 104929373

IUPACethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCN(C(C)C(N)=NO)CC1
InChIInChI=1S/C10H21N5O5S/c1-3-20-10(16)13-21(18,19)15-6-4-14(5-7-15)8(2)9(11)12-17/h8,17H,3-7H2,1-2H3,(H2,11,12)(H,13,16)
InChIKeyJGRPWSOSPRNKLV-UHFFFAOYSA-N
MW323.38 g/mol
LogP-1.27
Rot. Bonds5

About ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate

ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate (PubChem CID 104929373) has the molecular formula C10H21N5O5S and a molecular weight of 323.38 g/mol. Its IUPAC name is ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
PubChem CID104929373
Molecular FormulaC10H21N5O5S
Molecular Weight323.38 g/mol
Exact Mass323.13
IUPAC Nameethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCN(C(C)C(N)=NO)CC1
InChIInChI=1S/C10H21N5O5S/c1-3-20-10(16)13-21(18,19)15-6-4-14(5-7-15)8(2)9(11)12-17/h8,17H,3-7H2,1-2H3,(H2,11,12)(H,13,16)
InChIKeyJGRPWSOSPRNKLV-UHFFFAOYSA-N
XLogP-1.27
TPSA137.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
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': 'oxime_1', '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 ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate?
The IUPAC name of ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate (CID 104929373) is ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)N1CCN(C(C)C(N)=NO)CC1.
What is the InChIKey of ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate?
The InChIKey is JGRPWSOSPRNKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N5O5S/c1-3-20-10(16)13-21(18,19)15-6-4-14(5-7-15)8(2)9(11)12-17/h8,17H,3-7H2,1-2H3,(H2,11,12)(H,13,16).
What are the key properties of ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate?
ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate has a molecular weight of 323.38 g/mol, XLogP of -1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 104929373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).