4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide

C20H32N4O4S — CID 46902689

IUPAC4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)C2)CC1
InChIInChI=1S/C20H32N4O4S/c1-2-3-4-5-10-21-11-13-22(14-12-21)20-16-23(29(27,28)17-20)15-18-6-8-19(9-7-18)24(25)26/h6-9,20H,2-5,10-17H2,1H3
InChIKeyUONLLGJLYWYMNC-UHFFFAOYSA-N
MW424.57 g/mol
LogP2.31
Rot. Bonds9

About 4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide

4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 46902689) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID46902689
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC Name4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)C2)CC1
InChIInChI=1S/C20H32N4O4S/c1-2-3-4-5-10-21-11-13-22(14-12-21)20-16-23(29(27,28)17-20)15-18-6-8-19(9-7-18)24(25)26/h6-9,20H,2-5,10-17H2,1H3
InChIKeyUONLLGJLYWYMNC-UHFFFAOYSA-N
XLogP2.31
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide (CID 46902689) is 4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide is CCCCCCN1CCN(C2CN(Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)C2)CC1.
What is the InChIKey of 4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is UONLLGJLYWYMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-2-3-4-5-10-21-11-13-22(14-12-21)20-16-23(29(27,28)17-20)15-18-6-8-19(9-7-18)24(25)26/h6-9,20H,2-5,10-17H2,1H3.
What are the key properties of 4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 424.57 g/mol, XLogP of 2.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexylpiperazin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 46902689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).