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

C11H15N3O4S — CID 4599085

IUPAC1-(4-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCS(=O)(=O)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4S/c1-19(17,18)9-2-3-10(11(8-9)14(15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
InChIKeyJYZGGQKQOOFWRN-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.41
Rot. Bonds3

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

1-(4-methylsulfonyl-2-nitrophenyl)piperazine (PubChem CID 4599085) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(4-methylsulfonyl-2-nitrophenyl)piperazine
PubChem CID4599085
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name1-(4-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCS(=O)(=O)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4S/c1-19(17,18)9-2-3-10(11(8-9)14(15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
InChIKeyJYZGGQKQOOFWRN-UHFFFAOYSA-N
XLogP0.41
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.41
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-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 65462205
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
1-(2-nitro-4-propan-2-ylphenyl)piperazine
CID 146771936
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119272566
4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride
CID 22272566
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)piperazine (CID 4599085) is 1-(4-methylsulfonyl-2-nitrophenyl)piperazine.
What is the SMILES notation for 1-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The canonical SMILES for 1-(4-methylsulfonyl-2-nitrophenyl)piperazine is CS(=O)(=O)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The InChIKey is JYZGGQKQOOFWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-19(17,18)9-2-3-10(11(8-9)14(15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3.
What are the key properties of 1-(4-methylsulfonyl-2-nitrophenyl)piperazine?
1-(4-methylsulfonyl-2-nitrophenyl)piperazine has a molecular weight of 285.32 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-2-nitrophenyl)piperazine is sourced from PubChem (CID 4599085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).