ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate

C17H24N4O7S — CID 18278387

IUPACethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O7S/c1-2-28-17(22)19-7-5-18(6-8-19)15-4-3-14(13-16(15)21(23)24)29(25,26)20-9-11-27-12-10-20/h3-4,13H,2,5-12H2,1H3
InChIKeyBJXWNECVJMYJGW-UHFFFAOYSA-N
MW428.47 g/mol
LogP0.89
Rot. Bonds5

About ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate

ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate (PubChem CID 18278387) has the molecular formula C17H24N4O7S and a molecular weight of 428.47 g/mol. Its IUPAC name is ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate
PubChem CID18278387
Molecular FormulaC17H24N4O7S
Molecular Weight428.47 g/mol
Exact Mass428.14
IUPAC Nameethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O7S/c1-2-28-17(22)19-7-5-18(6-8-19)15-4-3-14(13-16(15)21(23)24)29(25,26)20-9-11-27-12-10-20/h3-4,13H,2,5-12H2,1H3
InChIKeyBJXWNECVJMYJGW-UHFFFAOYSA-N
XLogP0.89
TPSA122.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate (CID 18278387) is ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is BJXWNECVJMYJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O7S/c1-2-28-17(22)19-7-5-18(6-8-19)15-4-3-14(13-16(15)21(23)24)29(25,26)20-9-11-27-12-10-20/h3-4,13H,2,5-12H2,1H3.
What are the key properties of ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate?
ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 18278387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).