1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine

C16H15ClF3N3O4S2 — CID 26448864

IUPAC1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C16H15ClF3N3O4S2/c1-10-2-3-15(28-10)29(26,27)22-6-4-21(5-7-22)13-9-12(17)11(16(18,19)20)8-14(13)23(24)25/h2-3,8-9H,4-7H2,1H3
InChIKeyFOGVVXLSZOFQEX-UHFFFAOYSA-N
MW469.89 g/mol
LogP4.15
Rot. Bonds4

About 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine

1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine (PubChem CID 26448864) has the molecular formula C16H15ClF3N3O4S2 and a molecular weight of 469.89 g/mol. Its IUPAC name is 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
PubChem CID26448864
Molecular FormulaC16H15ClF3N3O4S2
Molecular Weight469.89 g/mol
Exact Mass469.01
IUPAC Name1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C16H15ClF3N3O4S2/c1-10-2-3-15(28-10)29(26,27)22-6-4-21(5-7-22)13-9-12(17)11(16(18,19)20)8-14(13)23(24)25/h2-3,8-9H,4-7H2,1H3
InChIKeyFOGVVXLSZOFQEX-UHFFFAOYSA-N
XLogP4.15
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 54.15
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-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine 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-(2-chlorophenyl)-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 51182519
1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 3986576
1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 55362597
1-(2-tert-butylphenyl)-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 113076523
4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 52864203
4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 112814914
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370215
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
CID 24606737
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276236
1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine
CID 139507437

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine?
The IUPAC name of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine (CID 26448864) is 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine.
What is the SMILES notation for 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine?
The canonical SMILES for 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])CC2)s1.
What is the InChIKey of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine?
The InChIKey is FOGVVXLSZOFQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O4S2/c1-10-2-3-15(28-10)29(26,27)22-6-4-21(5-7-22)13-9-12(17)11(16(18,19)20)8-14(13)23(24)25/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine?
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine has a molecular weight of 469.89 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine is sourced from PubChem (CID 26448864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).