3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide

C16H18N6O2S2 — CID 11696791

IUPAC3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCNc1nc(C)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIInChI=1S/C16H18N6O2S2/c1-3-18-16-20-10(2)14(25-16)13-7-8-19-15(22-13)21-11-5-4-6-12(9-11)26(17,23)24/h4-9H,3H2,1-2H3,(H,18,20)(H2,17,23,24)(H,19,21,22)
InChIKeyTWVJVNNYNNBYED-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.73
Rot. Bonds6

About 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 11696791) has the molecular formula C16H18N6O2S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID11696791
Molecular FormulaC16H18N6O2S2
Molecular Weight390.49 g/mol
Exact Mass390.09
IUPAC Name3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCNc1nc(C)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIInChI=1S/C16H18N6O2S2/c1-3-18-16-20-10(2)14(25-16)13-7-8-19-15(22-13)21-11-5-4-6-12(9-11)26(17,23)24/h4-9H,3H2,1-2H3,(H,18,20)(H2,17,23,24)(H,19,21,22)
InChIKeyTWVJVNNYNNBYED-UHFFFAOYSA-N
XLogP2.73
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 11696791) is 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide is CCNc1nc(C)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1.
What is the InChIKey of 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is TWVJVNNYNNBYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S2/c1-3-18-16-20-10(2)14(25-16)13-7-8-19-15(22-13)21-11-5-4-6-12(9-11)26(17,23)24/h4-9H,3H2,1-2H3,(H,18,20)(H2,17,23,24)(H,19,21,22).
What are the key properties of 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 390.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 11696791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).