ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine

C20H29N3O2S — CID 91457988

IUPACethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine
SMILESCC.CC.O=[N+]([O-])c1cc(N2CCNCC2)ccc1Sc1ccccc1
InChIInChI=1S/C16H17N3O2S.2C2H6/c20-19(21)15-12-13(18-10-8-17-9-11-18)6-7-16(15)22-14-4-2-1-3-5-14;2*1-2/h1-7,12,17H,8-11H2;2*1-2H3
InChIKeyWUFVMZXPNBBXTI-UHFFFAOYSA-N
MW375.54 g/mol
LogP5.21
Rot. Bonds4

About ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine

ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine (PubChem CID 91457988) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine.

Molecular Properties

Compound Nameethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine
PubChem CID91457988
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Nameethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine
SMILESCC.CC.O=[N+]([O-])c1cc(N2CCNCC2)ccc1Sc1ccccc1
InChIInChI=1S/C16H17N3O2S.2C2H6/c20-19(21)15-12-13(18-10-8-17-9-11-18)6-7-16(15)22-14-4-2-1-3-5-14;2*1-2/h1-7,12,17H,8-11H2;2*1-2H3
InChIKeyWUFVMZXPNBBXTI-UHFFFAOYSA-N
XLogP5.21
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
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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Related Compounds

1-(4-chloro-3-nitrophenyl)piperazine
CID 4738747
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 58707294
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159
1-(3-nitro-4-phenylsulfanylphenyl)ethanol
CID 63813968
1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine
CID 176669342
1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine
CID 173469686
1-(3-nitrophenyl)piperazine
CID 2760216
8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline
CID 2771416
3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
CID 23462870
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine?
The IUPAC name of ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine (CID 91457988) is ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine.
What is the SMILES notation for ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine?
The canonical SMILES for ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine is CC.CC.O=[N+]([O-])c1cc(N2CCNCC2)ccc1Sc1ccccc1.
What is the InChIKey of ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine?
The InChIKey is WUFVMZXPNBBXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S.2C2H6/c20-19(21)15-12-13(18-10-8-17-9-11-18)6-7-16(15)22-14-4-2-1-3-5-14;2*1-2/h1-7,12,17H,8-11H2;2*1-2H3.
What are the key properties of ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine?
ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine has a molecular weight of 375.54 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine is sourced from PubChem (CID 91457988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).