1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine

C26H26F3N3O5S — CID 46102551

IUPAC1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(CCOC(c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C26H26F3N3O5S/c27-26(28,29)22-9-4-8-21(18-22)25(20-6-2-1-3-7-20)37-17-16-30-12-14-31(15-13-30)38(35,36)24-11-5-10-23(19-24)32(33)34/h1-11,18-19,25H,12-17H2
InChIKeyOOXSGUDHYQJYNG-UHFFFAOYSA-N
MW549.57 g/mol
LogP4.73
Rot. Bonds9

About 1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine

1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine (PubChem CID 46102551) has the molecular formula C26H26F3N3O5S and a molecular weight of 549.57 g/mol. Its IUPAC name is 1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
PubChem CID46102551
Molecular FormulaC26H26F3N3O5S
Molecular Weight549.57 g/mol
Exact Mass549.15
IUPAC Name1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(CCOC(c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C26H26F3N3O5S/c27-26(28,29)22-9-4-8-21(18-22)25(20-6-2-1-3-7-20)37-17-16-30-12-14-31(15-13-30)38(35,36)24-11-5-10-23(19-24)32(33)34/h1-11,18-19,25H,12-17H2
InChIKeyOOXSGUDHYQJYNG-UHFFFAOYSA-N
XLogP4.73
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,5-difluorophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
CID 46102646
3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 15993096
4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine
CID 46102631
1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 92772362
1-(2-benzhydryloxyethyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 46102630
2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 55491055
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46102619
1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 55832746
1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30493587
3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60596051
4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 98404773
1-[(S)-(4-fluorophenyl)-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 92772560

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine?
The IUPAC name of 1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine (CID 46102551) is 1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine.
What is the SMILES notation for 1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine?
The canonical SMILES for 1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(CCOC(c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine?
The InChIKey is OOXSGUDHYQJYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5S/c27-26(28,29)22-9-4-8-21(18-22)25(20-6-2-1-3-7-20)37-17-16-30-12-14-31(15-13-30)38(35,36)24-11-5-10-23(19-24)32(33)34/h1-11,18-19,25H,12-17H2.
What are the key properties of 1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine?
1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine has a molecular weight of 549.57 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine is sourced from PubChem (CID 46102551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).