phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate

C17H18ClN3O5S — CID 22619808

IUPACphenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate
SMILESCN1CCN(c2ccc(S(=O)(=O)Oc3ccccc3)c(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H18ClN3O5S/c1-19-9-11-20(12-10-19)14-7-8-15(16(18)17(14)21(22)23)27(24,25)26-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3
InChIKeyXQBYVEKGMLTUAI-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.77
Rot. Bonds5

About phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate

phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate (PubChem CID 22619808) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate.

Molecular Properties

Compound Namephenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate
PubChem CID22619808
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Namephenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate
SMILESCN1CCN(c2ccc(S(=O)(=O)Oc3ccccc3)c(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H18ClN3O5S/c1-19-9-11-20(12-10-19)14-7-8-15(16(18)17(14)21(22)23)27(24,25)26-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3
InChIKeyXQBYVEKGMLTUAI-UHFFFAOYSA-N
XLogP2.77
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.77
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid
CID 67008977
ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 144667576
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
CID 104839007
phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate
CID 168514685
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 26900785
1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine
CID 39631506
(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 52567564
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129

Frequently Asked Questions

What is the IUPAC name of phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate?
The IUPAC name of phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate (CID 22619808) is phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate.
What is the SMILES notation for phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate?
The canonical SMILES for phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate is CN1CCN(c2ccc(S(=O)(=O)Oc3ccccc3)c(Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate?
The InChIKey is XQBYVEKGMLTUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-19-9-11-20(12-10-19)14-7-8-15(16(18)17(14)21(22)23)27(24,25)26-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3.
What are the key properties of phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate?
phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate has a molecular weight of 411.87 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate is sourced from PubChem (CID 22619808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).