ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate

C13H16ClN3O6S — CID 4089047

IUPACethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C13H16ClN3O6S/c1-2-23-13(18)15-5-7-16(8-6-15)24(21,22)12-9-10(17(19)20)3-4-11(12)14/h3-4,9H,2,5-8H2,1H3
InChIKeyGCPHICFQVSUKGB-UHFFFAOYSA-N
MW377.81 g/mol
LogP1.71
Rot. Bonds4

About ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 4089047) has the molecular formula C13H16ClN3O6S and a molecular weight of 377.81 g/mol. Its IUPAC name is ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID4089047
Molecular FormulaC13H16ClN3O6S
Molecular Weight377.81 g/mol
Exact Mass377.04
IUPAC Nameethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C13H16ClN3O6S/c1-2-23-13(18)15-5-7-16(8-6-15)24(21,22)12-9-10(17(19)20)3-4-11(12)14/h3-4,9H,2,5-8H2,1H3
InChIKeyGCPHICFQVSUKGB-UHFFFAOYSA-N
XLogP1.71
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944
tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride
CID 159735971
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate
CID 10070234
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947781
ethyl 4-(4-chloro-2,5-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 35202543
2-(2,4-dichlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868377
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336
1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39617924

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate (CID 4089047) is ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is GCPHICFQVSUKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O6S/c1-2-23-13(18)15-5-7-16(8-6-15)24(21,22)12-9-10(17(19)20)3-4-11(12)14/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 377.81 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 4089047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).