2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine

C13H19N3O4S — CID 65462205

IUPAC2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCC1(C)CNCCN1c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-13(2)9-14-6-7-15(13)11-5-4-10(21(3,19)20)8-12(11)16(17)18/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyTVNDYZOFQIVISP-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.19
Rot. Bonds3

About 2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine

2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine (PubChem CID 65462205) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine
PubChem CID65462205
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCC1(C)CNCCN1c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-13(2)9-14-6-7-15(13)11-5-4-10(21(3,19)20)8-12(11)16(17)18/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyTVNDYZOFQIVISP-UHFFFAOYSA-N
XLogP1.19
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
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

1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine
CID 65460801
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine
CID 66101263
6-(2,2-dimethylpiperazin-1-yl)-5-nitro-1,3-dihydroindol-2-one
CID 65462407
2,2-dimethyl-1-(4-nitrophenyl)piperazine
CID 65463015
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine
CID 65462208
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
6-(2,2-dimethylpiperazin-1-yl)-5-nitroquinoline
CID 65463022
1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane
CID 66082499
1-(4-ethylsulfonylphenyl)-2,2-dimethylpiperazine
CID 63595431

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The IUPAC name of 2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine (CID 65462205) is 2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine.
What is the SMILES notation for 2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The canonical SMILES for 2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine is CC1(C)CNCCN1c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The InChIKey is TVNDYZOFQIVISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2)9-14-6-7-15(13)11-5-4-10(21(3,19)20)8-12(11)16(17)18/h4-5,8,14H,6-7,9H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine?
2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine has a molecular weight of 313.38 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine is sourced from PubChem (CID 65462205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).