ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate

C17H26N4O6S — CID 46797953

IUPACethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O6S/c1-4-20(5-2)28(25,26)14-7-8-15(16(13-14)21(23)24)18-9-11-19(12-10-18)17(22)27-6-3/h7-8,13H,4-6,9-12H2,1-3H3
InChIKeyAUTOCCCXDNSAPX-UHFFFAOYSA-N
MW414.48 g/mol
LogP1.90
Rot. Bonds7

About ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate

ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate (PubChem CID 46797953) has the molecular formula C17H26N4O6S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
PubChem CID46797953
Molecular FormulaC17H26N4O6S
Molecular Weight414.48 g/mol
Exact Mass414.16
IUPAC Nameethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O6S/c1-4-20(5-2)28(25,26)14-7-8-15(16(13-14)21(23)24)18-9-11-19(12-10-18)17(22)27-6-3/h7-8,13H,4-6,9-12H2,1-3H3
InChIKeyAUTOCCCXDNSAPX-UHFFFAOYSA-N
XLogP1.90
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
N,N-diethyl-4-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24546009
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24545988
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 36709619
4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24585868
N,N-diethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzenesulfonamide
CID 133344504
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 35788800

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate (CID 46797953) is ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate?
The InChIKey is AUTOCCCXDNSAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O6S/c1-4-20(5-2)28(25,26)14-7-8-15(16(13-14)21(23)24)18-9-11-19(12-10-18)17(22)27-6-3/h7-8,13H,4-6,9-12H2,1-3H3.
What are the key properties of ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate?
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 46797953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).