1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine

C20H25N3O4S — CID 21210150

IUPAC1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine
SMILESCC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H25N3O4S/c1-16(2)19-9-8-18(23(24)25)14-20(19)28(26,27)22-12-10-21(11-13-22)15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyKGAWBIDFNDHVCO-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.22
Rot. Bonds6

About 1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine

1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine (PubChem CID 21210150) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine
PubChem CID21210150
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine
SMILESCC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H25N3O4S/c1-16(2)19-9-8-18(23(24)25)14-20(19)28(26,27)22-12-10-21(11-13-22)15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyKGAWBIDFNDHVCO-UHFFFAOYSA-N
XLogP3.22
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8771280
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-5-nitrophenyl)methanimine
CID 6879178
1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 8744978
1-benzyl-4-(1-benzyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 29382416
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine?
The IUPAC name of 1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine (CID 21210150) is 1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine is CC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine?
The InChIKey is KGAWBIDFNDHVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-16(2)19-9-8-18(23(24)25)14-20(19)28(26,27)22-12-10-21(11-13-22)15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3.
What are the key properties of 1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine?
1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine has a molecular weight of 403.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine is sourced from PubChem (CID 21210150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).