4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide

C20H24N6O3S2 — CID 171087385

IUPAC4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)c1nsnc1OCC1CC(c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2)C1
InChIInChI=1S/C20H24N6O3S2/c1-12(2)18-19(26-30-25-18)29-11-13-7-14(8-13)15-9-22-20(23-10-15)24-16-3-5-17(6-4-16)31(21,27)28/h3-6,9-10,12-14H,7-8,11H2,1-2H3,(H2,21,27,28)(H,22,23,24)
InChIKeyOBTMJSVSSRNBSJ-UHFFFAOYSA-N
MW460.59 g/mol
LogP3.42
Rot. Bonds8

About 4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 171087385) has the molecular formula C20H24N6O3S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID171087385
Molecular FormulaC20H24N6O3S2
Molecular Weight460.59 g/mol
Exact Mass460.14
IUPAC Name4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)c1nsnc1OCC1CC(c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2)C1
InChIInChI=1S/C20H24N6O3S2/c1-12(2)18-19(26-30-25-18)29-11-13-7-14(8-13)15-9-22-20(23-10-15)24-16-3-5-17(6-4-16)31(21,27)28/h3-6,9-10,12-14H,7-8,11H2,1-2H3,(H2,21,27,28)(H,22,23,24)
InChIKeyOBTMJSVSSRNBSJ-UHFFFAOYSA-N
XLogP3.42
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide 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

4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 171087544
[(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
CID 171087464
[3-[2-(4-propan-2-ylsulfonylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087344
[3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087825
4-[[5-cyano-4-(cyclopentylmethoxy)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090124
[3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087198
4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide
CID 5329603
[(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 171087188
4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69263458
4-[(7-bromo-8-hydroxyquinazolin-2-yl)amino]benzenesulfonamide
CID 67102003
4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 167090041
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 171087385) is 4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide is CC(C)c1nsnc1OCC1CC(c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2)C1.
What is the InChIKey of 4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is OBTMJSVSSRNBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S2/c1-12(2)18-19(26-30-25-18)29-11-13-7-14(8-13)15-9-22-20(23-10-15)24-16-3-5-17(6-4-16)31(21,27)28/h3-6,9-10,12-14H,7-8,11H2,1-2H3,(H2,21,27,28)(H,22,23,24).
What are the key properties of 4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 460.59 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[(4-propan-2-yl-1,2,5-thiadiazol-3-yl)oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 171087385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).