ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate

C16H19N3O5S — CID 23034670

IUPACethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESC=C(C(=O)N1CCN(C(=O)OCC)CC1)c1ccc(S)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O5S/c1-3-24-16(21)18-8-6-17(7-9-18)15(20)11(2)12-4-5-14(25)13(10-12)19(22)23/h4-5,10,25H,2-3,6-9H2,1H3
InChIKeyLLPUTLMSTRYLPI-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.20
Rot. Bonds4

About ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 23034670) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate
PubChem CID23034670
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Nameethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESC=C(C(=O)N1CCN(C(=O)OCC)CC1)c1ccc(S)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O5S/c1-3-24-16(21)18-8-6-17(7-9-18)15(20)11(2)12-4-5-14(25)13(10-12)19(22)23/h4-5,10,25H,2-3,6-9H2,1H3
InChIKeyLLPUTLMSTRYLPI-UHFFFAOYSA-N
XLogP2.20
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 174389156
ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 174377723
methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate
CID 23034593
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7764962
1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 22498268
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid
CID 141030273
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate
CID 6733776
ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
CID 134117752
ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 22498426

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate (CID 23034670) is ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate is C=C(C(=O)N1CCN(C(=O)OCC)CC1)c1ccc(S)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is LLPUTLMSTRYLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-3-24-16(21)18-8-6-17(7-9-18)15(20)11(2)12-4-5-14(25)13(10-12)19(22)23/h4-5,10,25H,2-3,6-9H2,1H3.
What are the key properties of ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 365.41 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 23034670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).