1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine

C18H20ClN3O2S — CID 1491023

IUPAC1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H20ClN3O2S/c1-20-8-10-21(11-9-20)13-14-2-7-18(17(12-14)22(23)24)25-16-5-3-15(19)4-6-16/h2-7,12H,8-11,13H2,1H3
InChIKeyHRGXNVAXDCCHTJ-UHFFFAOYSA-N
MW377.90 g/mol
LogP4.15
Rot. Bonds5

About 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine

1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine (PubChem CID 1491023) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine
PubChem CID1491023
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H20ClN3O2S/c1-20-8-10-21(11-9-20)13-14-2-7-18(17(12-14)22(23)24)25-16-5-3-15(19)4-6-16/h2-7,12H,8-11,13H2,1H3
InChIKeyHRGXNVAXDCCHTJ-UHFFFAOYSA-N
XLogP4.15
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine (CID 1491023) is 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine is CN1CCN(Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine?
The InChIKey is HRGXNVAXDCCHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-20-8-10-21(11-9-20)13-14-2-7-18(17(12-14)22(23)24)25-16-5-3-15(19)4-6-16/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine?
1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine has a molecular weight of 377.90 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 1491023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).