N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide

C19H19Cl3N2O2S2 — CID 11605361

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C19H19Cl3N2O2S2/c20-13-1-2-14(17(22)16(13)21)28(25,26)24-18-23-15(9-27-18)19-6-10-3-11(7-19)5-12(4-10)8-19/h1-2,9-12H,3-8H2,(H,23,24)
InChIKeyUKFFNFOOERMBDX-UHFFFAOYSA-N
MW477.87 g/mol
LogP6.37
Rot. Bonds4

About N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide (PubChem CID 11605361) has the molecular formula C19H19Cl3N2O2S2 and a molecular weight of 477.87 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide
PubChem CID11605361
Molecular FormulaC19H19Cl3N2O2S2
Molecular Weight477.87 g/mol
Exact Mass476.00
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C19H19Cl3N2O2S2/c20-13-1-2-14(17(22)16(13)21)28(25,26)24-18-23-15(9-27-18)19-6-10-3-11(7-19)5-12(4-10)8-19/h1-2,9-12H,3-8H2,(H,23,24)
InChIKeyUKFFNFOOERMBDX-UHFFFAOYSA-N
XLogP6.37
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide 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 N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide (CID 11605361) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide is O=S(=O)(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide?
The InChIKey is UKFFNFOOERMBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2O2S2/c20-13-1-2-14(17(22)16(13)21)28(25,26)24-18-23-15(9-27-18)19-6-10-3-11(7-19)5-12(4-10)8-19/h1-2,9-12H,3-8H2,(H,23,24).
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide has a molecular weight of 477.87 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide is sourced from PubChem (CID 11605361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).