1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine

C18H21N3O4S — CID 162385737

IUPAC1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O4S/c1-15-7-8-18(17(13-15)21(22)23)26(24,25)20-11-9-19(10-12-20)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyCHTLCBQTVAEANS-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.41
Rot. Bonds5

About 1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine

1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine (PubChem CID 162385737) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
PubChem CID162385737
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O4S/c1-15-7-8-18(17(13-15)21(22)23)26(24,25)20-11-9-19(10-12-20)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyCHTLCBQTVAEANS-UHFFFAOYSA-N
XLogP2.41
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.41
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-(4-methyl-2-nitrophenyl)sulfonylazepane
CID 973417
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099
1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine
CID 21210150
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2901057
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-benzyl-4-(1-benzyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 29382416
1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 17060368
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine
CID 55565525
4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
CID 62149272
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine (CID 162385737) is 1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine?
The InChIKey is CHTLCBQTVAEANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-15-7-8-18(17(13-15)21(22)23)26(24,25)20-11-9-19(10-12-20)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine?
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine has a molecular weight of 375.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 162385737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).