2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate

C21H22FN4O4S- — CID 175378762

IUPAC2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate
SMILESCCOCCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CCS(=O)[O-])c2)n1
InChIInChI=1S/C21H23FN4O4S/c1-2-29-9-10-30-19-13-16(22)6-7-18(19)20-23-14-24-21(26-20)25-17-5-3-4-15(12-17)8-11-31(27)28/h3-7,12-14H,2,8-11H2,1H3,(H,27,28)(H,23,24,25,26)/p-1
InChIKeyIVECMZPOMVJWFN-UHFFFAOYSA-M
MW445.50 g/mol
LogP3.26
Rot. Bonds11

About 2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate

2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate (PubChem CID 175378762) has the molecular formula C21H22FN4O4S- and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate.

Molecular Properties

Compound Name2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate
PubChem CID175378762
Molecular FormulaC21H22FN4O4S-
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate
SMILESCCOCCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CCS(=O)[O-])c2)n1
InChIInChI=1S/C21H23FN4O4S/c1-2-29-9-10-30-19-13-16(22)6-7-18(19)20-23-14-24-21(26-20)25-17-5-3-4-15(12-17)8-11-31(27)28/h3-7,12-14H,2,8-11H2,1H3,(H,27,28)(H,23,24,25,26)/p-1
InChIKeyIVECMZPOMVJWFN-UHFFFAOYSA-M
XLogP3.26
TPSA109.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate 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

(3-{[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide
CID 25104564
Atuveciclib
CID 121488167
(rac)-4-{4-Fluoro-2-[(3-fluorobenzyl)oxy]phenyl}-N-{3-[(S-methylsulfonimidoyl)methyl]phenyl}-1,3,5-triazin-2-amine
CID 71618654
4-{4-Fluoro-2-[(2-fluoropyridin-4-yl)methoxy]phenyl}-N-{3-[(methylsulfonyl)-methyl]phenyl}-1,3,5-triazin-2-amine
CID 66576054
3-[(4-(4-Fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl)amino]-benzene-methanesulfonamide
CID 53491924
4-[2-(Benzyloxy)-4-fluorophenyl]-N-{3-[(methylsulfonyl)methyl]phenyl)-1,3,5-triazin-2-amine
CID 66571226
4-(4-Fluoro-2-{[3-(trifluoromethyl)benzyl]oxy}phenyl)-N-{3-[(methylsulfonyl)-methyl]phenyl}-1,3,5-triazin-2-amine
CID 66575811
4-(4-Fluoro-2-methoxyphenyl)-N-{3-[(methylsulfonyl)methyl]phenyl}-1,3,5-triazin-2-amine
CID 66576206
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{3-fluoro-5-[(S-methyl-sulfonimidoyl)methyl]phenyl}pyrimidin-2-amine
CID 71515731
N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
CID 71515735
US9669034, 113 (rac)-[Cyclopropyl(3-{[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino}benzyl)oxido-lambda6-sulfanylidene]cyanamide
CID 71617809
Atuveciclib Racemate
CID 71618220

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate?
The IUPAC name of 2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate (CID 175378762) is 2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate.
What is the SMILES notation for 2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate?
The canonical SMILES for 2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate is CCOCCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CCS(=O)[O-])c2)n1.
What is the InChIKey of 2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate?
The InChIKey is IVECMZPOMVJWFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23FN4O4S/c1-2-29-9-10-30-19-13-16(22)6-7-18(19)20-23-14-24-21(26-20)25-17-5-3-4-15(12-17)8-11-31(27)28/h3-7,12-14H,2,8-11H2,1H3,(H,27,28)(H,23,24,25,26)/p-1.
What are the key properties of 2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate?
2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate has a molecular weight of 445.50 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[2-(2-ethoxyethoxy)-4-fluorophenyl]-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinate is sourced from PubChem (CID 175378762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).