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

C18H21F3N4O4S — CID 90492579

IUPACN-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1nc(OCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C18H21F3N4O4S/c1-13-23-16(25-9-2-3-10-25)12-17(24-13)28-11-8-22-30(26,27)15-6-4-14(5-7-15)29-18(19,20)21/h4-7,12,22H,2-3,8-11H2,1H3
InChIKeyLKYJFUBBCQOLGY-UHFFFAOYSA-N
MW446.45 g/mol
LogP2.64
Rot. Bonds8

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

N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 90492579) has the molecular formula C18H21F3N4O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID90492579
Molecular FormulaC18H21F3N4O4S
Molecular Weight446.45 g/mol
Exact Mass446.12
IUPAC NameN-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1nc(OCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C18H21F3N4O4S/c1-13-23-16(25-9-2-3-10-25)12-17(24-13)28-11-8-22-30(26,27)15-6-4-14(5-7-15)29-18(19,20)21/h4-7,12,22H,2-3,8-11H2,1H3
InChIKeyLKYJFUBBCQOLGY-UHFFFAOYSA-N
XLogP2.64
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492473
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 90492545
3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492461
2-methoxy-4-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492477
3-methoxy-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492400
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 121074870
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122326376
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122294028
2-(4-methoxyphenoxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90492141
N-(3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8824051
4-ethoxy-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 71807436

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 90492579) is N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1nc(OCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc(N2CCCC2)n1.
What is the InChIKey of N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is LKYJFUBBCQOLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O4S/c1-13-23-16(25-9-2-3-10-25)12-17(24-13)28-11-8-22-30(26,27)15-6-4-14(5-7-15)29-18(19,20)21/h4-7,12,22H,2-3,8-11H2,1H3.
What are the key properties of N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 446.45 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90492579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).