1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine

C18H21N3O4S — CID 1364878

IUPAC1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C18H21N3O4S/c1-15-5-7-18(8-6-15)26(24,25)20-11-9-19(10-12-20)14-16-3-2-4-17(13-16)21(22)23/h2-8,13H,9-12,14H2,1H3
InChIKeyXVLNFKALWMDCJG-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.41
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine

1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 1364878) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID1364878
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C18H21N3O4S/c1-15-5-7-18(8-6-15)26(24,25)20-11-9-19(10-12-20)14-16-3-2-4-17(13-16)21(22)23/h2-8,13H,9-12,14H2,1H3
InChIKeyXVLNFKALWMDCJG-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-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43926137
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099
1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 8744978
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
1-(4-ethylphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 4994124
1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
CID 112807814
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 56582049
1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one
CID 8594079
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine (CID 1364878) is 1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine is Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is XVLNFKALWMDCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-15-5-7-18(8-6-15)26(24,25)20-11-9-19(10-12-20)14-16-3-2-4-17(13-16)21(22)23/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine 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-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 1364878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).