(2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C19H21N3O3S — CID 2957946

IUPAC(2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O3S/c1-2-26-18-6-4-3-5-17(18)19(23)21-13-11-20(12-14-21)15-7-9-16(10-8-15)22(24)25/h3-10H,2,11-14H2,1H3
InChIKeyFBQRAUYWPYPYIE-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.67
Rot. Bonds5

About (2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2957946) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2957946
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O3S/c1-2-26-18-6-4-3-5-17(18)19(23)21-13-11-20(12-14-21)15-7-9-16(10-8-15)22(24)25/h3-10H,2,11-14H2,1H3
InChIKeyFBQRAUYWPYPYIE-UHFFFAOYSA-N
XLogP3.67
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2957946) is (2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is CCSc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is FBQRAUYWPYPYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-26-18-6-4-3-5-17(18)19(23)21-13-11-20(12-14-21)15-7-9-16(10-8-15)22(24)25/h3-10H,2,11-14H2,1H3.
What are the key properties of (2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 371.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2957946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).