1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

C19H19F3N2O5S — CID 6735449

IUPAC1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1ccc(S(=O)(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19F3N2O5S/c1-13-5-6-16(12-17(13)24(26)27)30(28,29)23-9-7-18(25,8-10-23)14-3-2-4-15(11-14)19(20,21)22/h2-6,11-12,25H,7-10H2,1H3
InChIKeyVZDYXWVSSCWRRC-UHFFFAOYSA-N
MW444.43 g/mol
LogP3.59
Rot. Bonds4

About 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 6735449) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID6735449
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Name1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1ccc(S(=O)(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19F3N2O5S/c1-13-5-6-16(12-17(13)24(26)27)30(28,29)23-9-7-18(25,8-10-23)14-3-2-4-15(11-14)19(20,21)22/h2-6,11-12,25H,7-10H2,1H3
InChIKeyVZDYXWVSSCWRRC-UHFFFAOYSA-N
XLogP3.59
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 53.59
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'}

Analyze 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 6735449) is 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is Cc1ccc(S(=O)(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is VZDYXWVSSCWRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S/c1-13-5-6-16(12-17(13)24(26)27)30(28,29)23-9-7-18(25,8-10-23)14-3-2-4-15(11-14)19(20,21)22/h2-6,11-12,25H,7-10H2,1H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 444.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 6735449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).