1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine

C14H16ClN5O4S — CID 120894684

IUPAC1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
SMILESCn1ccnc1C1CNCCN1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN5O4S/c1-18-6-5-17-14(18)12-9-16-4-7-19(12)25(23,24)13-8-10(15)2-3-11(13)20(21)22/h2-3,5-6,8,12,16H,4,7,9H2,1H3
InChIKeyXLUFYACHCAXPGS-UHFFFAOYSA-N
MW385.83 g/mol
LogP1.32
Rot. Bonds4

About 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine

1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine (PubChem CID 120894684) has the molecular formula C14H16ClN5O4S and a molecular weight of 385.83 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
PubChem CID120894684
Molecular FormulaC14H16ClN5O4S
Molecular Weight385.83 g/mol
Exact Mass385.06
IUPAC Name1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
SMILESCn1ccnc1C1CNCCN1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN5O4S/c1-18-6-5-17-14(18)12-9-16-4-7-19(12)25(23,24)13-8-10(15)2-3-11(13)20(21)22/h2-3,5-6,8,12,16H,4,7,9H2,1H3
InChIKeyXLUFYACHCAXPGS-UHFFFAOYSA-N
XLogP1.32
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 51.32
H-Bond Donors ≤ 51
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

1-(5-chloro-2-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894890
1-(4-chloro-2-fluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894990
methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120894717
2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile
CID 120894950
1-(2-chloro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120895074
1-(2-chlorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894581
1-(3,4-difluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894696
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894952
1-(3-chloro-2-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895215
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895101
1-(2,4-difluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894344
1-(2,4-difluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894343

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine (CID 120894684) is 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine is Cn1ccnc1C1CNCCN1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine?
The InChIKey is XLUFYACHCAXPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O4S/c1-18-6-5-17-14(18)12-9-16-4-7-19(12)25(23,24)13-8-10(15)2-3-11(13)20(21)22/h2-3,5-6,8,12,16H,4,7,9H2,1H3.
What are the key properties of 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine?
1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine has a molecular weight of 385.83 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine is sourced from PubChem (CID 120894684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).