1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine

C15H22N4O4S — CID 2866973

IUPAC1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1
InChIInChI=1S/C15H22N4O4S/c1-24(22,23)18-10-8-16(9-11-18)13-4-5-14(19(20)21)15(12-13)17-6-2-3-7-17/h4-5,12H,2-3,6-11H2,1H3
InChIKeyLVBBTXPTHOEPEO-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.28
Rot. Bonds4

About 1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine

1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine (PubChem CID 2866973) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
PubChem CID2866973
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1
InChIInChI=1S/C15H22N4O4S/c1-24(22,23)18-10-8-16(9-11-18)13-4-5-14(19(20)21)15(12-13)17-6-2-3-7-17/h4-5,12H,2-3,6-11H2,1H3
InChIKeyLVBBTXPTHOEPEO-UHFFFAOYSA-N
XLogP1.28
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.28
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine?
The IUPAC name of 1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine (CID 2866973) is 1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine?
The canonical SMILES for 1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine is CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine?
The InChIKey is LVBBTXPTHOEPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-24(22,23)18-10-8-16(9-11-18)13-4-5-14(19(20)21)15(12-13)17-6-2-3-7-17/h4-5,12H,2-3,6-11H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine?
1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine has a molecular weight of 354.43 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine is sourced from PubChem (CID 2866973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).