4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide

C15H16F2N2O5S2 — CID 56578774

IUPAC4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1NCC(O)c1ccc(F)cc1F
InChIInChI=1S/C15H16F2N2O5S2/c1-25(21,22)15-7-10(26(18,23)24)3-5-13(15)19-8-14(20)11-4-2-9(16)6-12(11)17/h2-7,14,19-20H,8H2,1H3,(H2,18,23,24)
InChIKeyGLBFGRHADDIFKN-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.16
Rot. Bonds6

About 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide

4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide (PubChem CID 56578774) has the molecular formula C15H16F2N2O5S2 and a molecular weight of 406.43 g/mol. Its IUPAC name is 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide
PubChem CID56578774
Molecular FormulaC15H16F2N2O5S2
Molecular Weight406.43 g/mol
Exact Mass406.05
IUPAC Name4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1NCC(O)c1ccc(F)cc1F
InChIInChI=1S/C15H16F2N2O5S2/c1-25(21,22)15-7-10(26(18,23)24)3-5-13(15)19-8-14(20)11-4-2-9(16)6-12(11)17/h2-7,14,19-20H,8H2,1H3,(H2,18,23,24)
InChIKeyGLBFGRHADDIFKN-UHFFFAOYSA-N
XLogP1.16
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-bromo-4-fluoro-2-methylanilino)-1-(2,4-difluorophenyl)ethanol
CID 107591968
4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide
CID 55681041
1-(2,4-difluorophenyl)-2-(2-methylsulfanylanilino)ethanol
CID 107644662
3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 103865813
2-(2,4-difluoroanilino)-1-(2-fluorophenyl)ethanol
CID 60901832
2-(tert-butylamino)-1-(2,4-difluorophenyl)ethanol
CID 60900936
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 78916070
1-(2,4-difluorophenyl)-2-(4-methylsulfonylphenoxy)ethanol
CID 109415459
4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide
CID 106287531
2-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanamide
CID 61218464
1-(2,4-difluorophenyl)-2-(2-ethylsulfonylethylamino)ethanol
CID 103710489
4-(2,3-dimethylbutylamino)-3-fluorobenzenesulfonamide
CID 64599794

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide (CID 56578774) is 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1cc(S(N)(=O)=O)ccc1NCC(O)c1ccc(F)cc1F.
What is the InChIKey of 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is GLBFGRHADDIFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O5S2/c1-25(21,22)15-7-10(26(18,23)24)3-5-13(15)19-8-14(20)11-4-2-9(16)6-12(11)17/h2-7,14,19-20H,8H2,1H3,(H2,18,23,24).
What are the key properties of 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide?
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 406.43 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 56578774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).