4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide

C22H28N4O4S — CID 51360652

IUPAC4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(Cc4ccc([N+](=O)[O-])cc4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C22H28N4O4S/c1-18-3-2-4-20(13-18)14-23-9-11-24(12-10-23)22-16-25(31(29,30)17-22)15-19-5-7-21(8-6-19)26(27)28/h2-8,13,22H,9-12,14-17H2,1H3
InChIKeyUAYLATLMYMPIGP-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.24
Rot. Bonds6

About 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide

4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 51360652) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID51360652
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(Cc4ccc([N+](=O)[O-])cc4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C22H28N4O4S/c1-18-3-2-4-20(13-18)14-23-9-11-24(12-10-23)22-16-25(31(29,30)17-22)15-19-5-7-21(8-6-19)26(27)28/h2-8,13,22H,9-12,14-17H2,1H3
InChIKeyUAYLATLMYMPIGP-UHFFFAOYSA-N
XLogP2.24
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 787153
1-(Benzylsulfonyl)-4-(2-nitrobenzyl)piperazine
CID 1340543
1-(Benzylsulfonyl)-4-(3-nitrobenzyl)piperazine
CID 1342707
1-[(4-Nitrobenzyl)sulfonyl]-4-phenylpiperazine
CID 1506691
1-[2-(4-Nitrophenyl)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 44328143
2-[(4-Nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51360653
1-(4-Nitrobenzyl)-4-(1-propanesulfonyl)piperazine
CID 770702
4-[4-(Cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 46902692
N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine
CID 46902694
4-(4-Hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 46902689
4-(4-Benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 46902693
1-(Ethylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 770596

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide (CID 51360652) is 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide is Cc1cccc(CN2CCN(C3CN(Cc4ccc([N+](=O)[O-])cc4)S(=O)(=O)C3)CC2)c1.
What is the InChIKey of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is UAYLATLMYMPIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-18-3-2-4-20(13-18)14-23-9-11-24(12-10-23)22-16-25(31(29,30)17-22)15-19-5-7-21(8-6-19)26(27)28/h2-8,13,22H,9-12,14-17H2,1H3.
What are the key properties of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 444.56 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51360652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).