N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide

C21H21F3N4O3S — CID 118307556

IUPACN-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C21H21F3N4O3S/c1-14-10-16(15-4-3-5-18(13-15)32(29,30)26-8-9-31-2)12-17(11-14)27-20-25-7-6-19(28-20)21(22,23)24/h3-7,10-13,26H,8-9H2,1-2H3,(H,25,27,28)
InChIKeyHDLUTDBWXJSDMI-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.14
Rot. Bonds8

About N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide

N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 118307556) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID118307556
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC NameN-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C21H21F3N4O3S/c1-14-10-16(15-4-3-5-18(13-15)32(29,30)26-8-9-31-2)12-17(11-14)27-20-25-7-6-19(28-20)21(22,23)24/h3-7,10-13,26H,8-9H2,1-2H3,(H,25,27,28)
InChIKeyHDLUTDBWXJSDMI-UHFFFAOYSA-N
XLogP4.14
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide (CID 118307556) is N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide is COCCNS(=O)(=O)c1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is HDLUTDBWXJSDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-14-10-16(15-4-3-5-18(13-15)32(29,30)26-8-9-31-2)12-17(11-14)27-20-25-7-6-19(28-20)21(22,23)24/h3-7,10-13,26H,8-9H2,1-2H3,(H,25,27,28).
What are the key properties of N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 466.49 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 118307556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).