ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate

C26H31N3O5S — CID 145113394

IUPACethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate
SMILESCC.Cc1ccc(S(=O)Oc2ccc(N3CCN(Cc4cc(O)ccc4[N+](=O)[O-])CC3)cc2)cc1
InChIInChI=1S/C24H25N3O5S.C2H6/c1-18-2-9-23(10-3-18)33(31)32-22-7-4-20(5-8-22)26-14-12-25(13-15-26)17-19-16-21(28)6-11-24(19)27(29)30;1-2/h2-11,16,28H,12-15,17H2,1H3;1-2H3
InChIKeyVSLJENIHJJVDPX-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.06
Rot. Bonds7

About ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate

ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate (PubChem CID 145113394) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate.

Molecular Properties

Compound Nameethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate
PubChem CID145113394
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Nameethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate
SMILESCC.Cc1ccc(S(=O)Oc2ccc(N3CCN(Cc4cc(O)ccc4[N+](=O)[O-])CC3)cc2)cc1
InChIInChI=1S/C24H25N3O5S.C2H6/c1-18-2-9-23(10-3-18)33(31)32-22-7-4-20(5-8-22)26-14-12-25(13-15-26)17-19-16-21(28)6-11-24(19)27(29)30;1-2/h2-11,16,28H,12-15,17H2,1H3;1-2H3
InChIKeyVSLJENIHJJVDPX-UHFFFAOYSA-N
XLogP5.06
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[4-(4-hydroxyphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 29325726
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol
CID 1377367
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446
1-(3-methoxyphenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 782035
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844
2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone
CID 1364849
2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol
CID 141062176
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate?
The IUPAC name of ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate (CID 145113394) is ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate.
What is the SMILES notation for ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate?
The canonical SMILES for ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate is CC.Cc1ccc(S(=O)Oc2ccc(N3CCN(Cc4cc(O)ccc4[N+](=O)[O-])CC3)cc2)cc1.
What is the InChIKey of ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate?
The InChIKey is VSLJENIHJJVDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S.C2H6/c1-18-2-9-23(10-3-18)33(31)32-22-7-4-20(5-8-22)26-14-12-25(13-15-26)17-19-16-21(28)6-11-24(19)27(29)30;1-2/h2-11,16,28H,12-15,17H2,1H3;1-2H3.
What are the key properties of ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate?
ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate has a molecular weight of 497.62 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[4-[(5-hydroxy-2-nitrophenyl)methyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfinate is sourced from PubChem (CID 145113394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).