1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine

C19H22N4O6S — CID 55346800

IUPAC1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
SMILESCCCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H22N4O6S/c1-2-3-15-4-7-17(8-5-15)30(28,29)21-12-10-20(11-13-21)18-9-6-16(22(24)25)14-19(18)23(26)27/h4-9,14H,2-3,10-13H2,1H3
InChIKeyYVQYWXXIKPTLBZ-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.97
Rot. Bonds7

About 1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine

1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine (PubChem CID 55346800) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
PubChem CID55346800
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC Name1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
SMILESCCCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H22N4O6S/c1-2-3-15-4-7-17(8-5-15)30(28,29)21-12-10-20(11-13-21)18-9-6-16(22(24)25)14-19(18)23(26)27/h4-9,14H,2-3,10-13H2,1H3
InChIKeyYVQYWXXIKPTLBZ-UHFFFAOYSA-N
XLogP2.97
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 9108511
1-(3-methyl-5-nitro-2-pyridinyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 56570908
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 26451032
2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26453982
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
CID 25356952
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine (CID 55346800) is 1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine is CCCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine?
The InChIKey is YVQYWXXIKPTLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-2-3-15-4-7-17(8-5-15)30(28,29)21-12-10-20(11-13-21)18-9-6-16(22(24)25)14-19(18)23(26)27/h4-9,14H,2-3,10-13H2,1H3.
What are the key properties of 1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine?
1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine has a molecular weight of 434.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine is sourced from PubChem (CID 55346800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).