N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide

C18H21F3N4O3S — CID 90492545

IUPACN-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(OCCNS(=O)(=O)c2ccccc2C(F)(F)F)cc(N2CCCC2)n1
InChIInChI=1S/C18H21F3N4O3S/c1-13-23-16(25-9-4-5-10-25)12-17(24-13)28-11-8-22-29(26,27)15-7-3-2-6-14(15)18(19,20)21/h2-3,6-7,12,22H,4-5,8-11H2,1H3
InChIKeyZJYFLROSCHQHMW-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.76
Rot. Bonds7

About N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide

N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 90492545) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID90492545
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC NameN-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(OCCNS(=O)(=O)c2ccccc2C(F)(F)F)cc(N2CCCC2)n1
InChIInChI=1S/C18H21F3N4O3S/c1-13-23-16(25-9-4-5-10-25)12-17(24-13)28-11-8-22-29(26,27)15-7-3-2-6-14(15)18(19,20)21/h2-3,6-7,12,22H,4-5,8-11H2,1H3
InChIKeyZJYFLROSCHQHMW-UHFFFAOYSA-N
XLogP2.76
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492572
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90492579
2-methoxy-4-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492477
4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492473
3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492461
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122294028
2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122294053
N-[2-(4-ethoxyphenoxy)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 30366264
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 75420088
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 90492162
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]pyridine-2-carboxamide
CID 90492267
2-methoxy-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90492269

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide (CID 90492545) is N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide is Cc1nc(OCCNS(=O)(=O)c2ccccc2C(F)(F)F)cc(N2CCCC2)n1.
What is the InChIKey of N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZJYFLROSCHQHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-13-23-16(25-9-4-5-10-25)12-17(24-13)28-11-8-22-29(26,27)15-7-3-2-6-14(15)18(19,20)21/h2-3,6-7,12,22H,4-5,8-11H2,1H3.
What are the key properties of N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 430.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90492545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).