ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate

C21H31N5O7S — CID 25038778

IUPACethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])CCNCC2)CC1
InChIInChI=1S/C21H31N5O7S/c1-2-33-20(28)25-13-7-17(8-14-25)23-19(27)21(9-11-22-12-10-21)24-34(31,32)15-16-5-3-4-6-18(16)26(29)30/h3-6,17,22,24H,2,7-15H2,1H3,(H,23,27)
InChIKeyWVYPHCDTDRVTAC-UHFFFAOYSA-N
MW497.57 g/mol
LogP0.87
Rot. Bonds8

About ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 25038778) has the molecular formula C21H31N5O7S and a molecular weight of 497.57 g/mol. Its IUPAC name is ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID25038778
Molecular FormulaC21H31N5O7S
Molecular Weight497.57 g/mol
Exact Mass497.19
IUPAC Nameethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])CCNCC2)CC1
InChIInChI=1S/C21H31N5O7S/c1-2-33-20(28)25-13-7-17(8-14-25)23-19(27)21(9-11-22-12-10-21)24-34(31,32)15-16-5-3-4-6-18(16)26(29)30/h3-6,17,22,24H,2,7-15H2,1H3,(H,23,27)
InChIKeyWVYPHCDTDRVTAC-UHFFFAOYSA-N
XLogP0.87
TPSA159.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 50.87
H-Bond Donors ≤ 53
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'}

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Related Compounds

ethyl 4-[[4-[(2-pyrrol-1-ylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 23995542
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CID 74224361
ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111034303
ethyl 4-[[4-[(3-ethoxythiophene-2-carbonyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 23933867
ethyl 4-[[4-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 74228365
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329021
N-(azetidin-3-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 66185393
ethyl 4-[[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 3734245
ethyl 4-[[4-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 23938498
ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
CID 39028814

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate (CID 25038778) is ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])CCNCC2)CC1.
What is the InChIKey of ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is WVYPHCDTDRVTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O7S/c1-2-33-20(28)25-13-7-17(8-14-25)23-19(27)21(9-11-22-12-10-21)24-34(31,32)15-16-5-3-4-6-18(16)26(29)30/h3-6,17,22,24H,2,7-15H2,1H3,(H,23,27).
What are the key properties of ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(2-nitrophenyl)methylsulfonylamino]piperidine-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 25038778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).