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

C18H18F3N3O5S — CID 31066314

IUPAC1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18F3N3O5S/c1-29-15-5-6-17(16(12-15)24(25)26)30(27,28)23-9-7-22(8-10-23)14-4-2-3-13(11-14)18(19,20)21/h2-6,11-12H,7-10H2,1H3
InChIKeyNDXQHTKKDKHSQE-UHFFFAOYSA-N
MW445.42 g/mol
LogP3.13
Rot. Bonds5

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

1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 31066314) has the molecular formula C18H18F3N3O5S and a molecular weight of 445.42 g/mol. Its IUPAC name is 1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID31066314
Molecular FormulaC18H18F3N3O5S
Molecular Weight445.42 g/mol
Exact Mass445.09
IUPAC Name1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18F3N3O5S/c1-29-15-5-6-17(16(12-15)24(25)26)30(27,28)23-9-7-22(8-10-23)14-4-2-3-13(11-14)18(19,20)21/h2-6,11-12H,7-10H2,1H3
InChIKeyNDXQHTKKDKHSQE-UHFFFAOYSA-N
XLogP3.13
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.13
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'}

Analyze 1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 31758345
[3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate
CID 31065601
1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100772328
1-(4-phenoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 43909753
4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55571141
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3286417
4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 31068808
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438
4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane
CID 71941403
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine (CID 31066314) is 1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine is COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is NDXQHTKKDKHSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5S/c1-29-15-5-6-17(16(12-15)24(25)26)30(27,28)23-9-7-22(8-10-23)14-4-2-3-13(11-14)18(19,20)21/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 445.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 31066314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).