5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol

C13H19N3O5S — CID 71165211

IUPAC5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol
SMILESCS(=O)(=O)CCN1CCN(c2ccc([N+](=O)[O-])c(O)c2)CC1
InChIInChI=1S/C13H19N3O5S/c1-22(20,21)9-8-14-4-6-15(7-5-14)11-2-3-12(16(18)19)13(17)10-11/h2-3,10,17H,4-9H2,1H3
InChIKeyZTNSGKYTWTWIQH-UHFFFAOYSA-N
MW329.38 g/mol
LogP0.47
Rot. Bonds5

About 5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol

5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol (PubChem CID 71165211) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol.

Molecular Properties

Compound Name5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol
PubChem CID71165211
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol
SMILESCS(=O)(=O)CCN1CCN(c2ccc([N+](=O)[O-])c(O)c2)CC1
InChIInChI=1S/C13H19N3O5S/c1-22(20,21)9-8-14-4-6-15(7-5-14)11-2-3-12(16(18)19)13(17)10-11/h2-3,10,17H,4-9H2,1H3
InChIKeyZTNSGKYTWTWIQH-UHFFFAOYSA-N
XLogP0.47
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.47
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-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
CID 133401780
(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753469
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
1-(4-chloro-3-nitrophenyl)-4-propylpiperazine
CID 22345152
2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline
CID 66649743
5-[4-(2-methylpropyl)piperazin-1-yl]-2-nitroaniline
CID 106751657
5-(3,3-difluoropyrrolidin-1-yl)-2-nitrophenol
CID 168511371
2-methylsulfonyl-4-(4-propylpiperazin-1-yl)phenol
CID 22345218

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol?
The IUPAC name of 5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol (CID 71165211) is 5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol.
What is the SMILES notation for 5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol?
The canonical SMILES for 5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol is CS(=O)(=O)CCN1CCN(c2ccc([N+](=O)[O-])c(O)c2)CC1.
What is the InChIKey of 5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol?
The InChIKey is ZTNSGKYTWTWIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-22(20,21)9-8-14-4-6-15(7-5-14)11-2-3-12(16(18)19)13(17)10-11/h2-3,10,17H,4-9H2,1H3.
What are the key properties of 5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol?
5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol has a molecular weight of 329.38 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol is sourced from PubChem (CID 71165211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).