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

C18H21N3O6S2 — CID 18267203

IUPAC1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C18H21N3O6S2/c1-14-3-5-15(6-4-14)29(26,27)20-11-9-19(10-12-20)17-8-7-16(28(2,24)25)13-18(17)21(22)23/h3-8,13H,9-12H2,1-2H3
InChIKeyJWTHJNUCNYSZGU-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.82
Rot. Bonds5

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

1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine (PubChem CID 18267203) has the molecular formula C18H21N3O6S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
PubChem CID18267203
Molecular FormulaC18H21N3O6S2
Molecular Weight439.52 g/mol
Exact Mass439.09
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C18H21N3O6S2/c1-14-3-5-15(6-4-14)29(26,27)20-11-9-19(10-12-20)17-8-7-16(28(2,24)25)13-18(17)21(22)23/h3-8,13H,9-12H2,1-2H3
InChIKeyJWTHJNUCNYSZGU-UHFFFAOYSA-N
XLogP1.82
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile
CID 16797153
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 2885410
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
CID 17486895
1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
CID 2915495
(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277296
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine (CID 18267203) is 1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The InChIKey is JWTHJNUCNYSZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S2/c1-14-3-5-15(6-4-14)29(26,27)20-11-9-19(10-12-20)17-8-7-16(28(2,24)25)13-18(17)21(22)23/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine has a molecular weight of 439.52 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine is sourced from PubChem (CID 18267203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).