ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone

C14H21N3O3S — CID 162359993

IUPACethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone
SMILESCC.CSN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H15N3O3S.C2H6/c1-19-14-8-6-13(7-9-14)12(16)10-2-4-11(5-3-10)15(17)18;1-2/h2-5H,6-9H2,1H3;1-2H3
InChIKeyRDGXDDYZGVBBCU-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.66
Rot. Bonds3

About ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone

ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone (PubChem CID 162359993) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Nameethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone
PubChem CID162359993
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nameethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone
SMILESCC.CSN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H15N3O3S.C2H6/c1-19-14-8-6-13(7-9-14)12(16)10-2-4-11(5-3-10)15(17)18;1-2/h2-5H,6-9H2,1H3;1-2H3
InChIKeyRDGXDDYZGVBBCU-UHFFFAOYSA-N
XLogP2.66
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.66
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 787175
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 579725
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 119799627
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone?
The IUPAC name of ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone (CID 162359993) is ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone is CC.CSN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone?
The InChIKey is RDGXDDYZGVBBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S.C2H6/c1-19-14-8-6-13(7-9-14)12(16)10-2-4-11(5-3-10)15(17)18;1-2/h2-5H,6-9H2,1H3;1-2H3.
What are the key properties of ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone?
ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone has a molecular weight of 311.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 162359993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).