4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide

C19H25FN4O3S — CID 90492473

IUPAC4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
SMILESCc1nc(OCCNS(=O)(=O)c2ccc(F)c(C)c2)cc(N2CCCCC2)n1
InChIInChI=1S/C19H25FN4O3S/c1-14-12-16(6-7-17(14)20)28(25,26)21-8-11-27-19-13-18(22-15(2)23-19)24-9-4-3-5-10-24/h6-7,12-13,21H,3-5,8-11H2,1-2H3
InChIKeyHDGKSPLIUJIAPW-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.58
Rot. Bonds7

About 4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide

4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide (PubChem CID 90492473) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
PubChem CID90492473
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
SMILESCc1nc(OCCNS(=O)(=O)c2ccc(F)c(C)c2)cc(N2CCCCC2)n1
InChIInChI=1S/C19H25FN4O3S/c1-14-12-16(6-7-17(14)20)28(25,26)21-8-11-27-19-13-18(22-15(2)23-19)24-9-4-3-5-10-24/h6-7,12-13,21H,3-5,8-11H2,1-2H3
InChIKeyHDGKSPLIUJIAPW-UHFFFAOYSA-N
XLogP2.58
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.58
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

3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492461
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
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 90492545
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113100790
3-methoxy-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492400
N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113102526
2-chloro-6-fluoro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90492135
4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099147
4-methoxy-3-methyl-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318146
3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491961

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide (CID 90492473) is 4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide is Cc1nc(OCCNS(=O)(=O)c2ccc(F)c(C)c2)cc(N2CCCCC2)n1.
What is the InChIKey of 4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
The InChIKey is HDGKSPLIUJIAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-14-12-16(6-7-17(14)20)28(25,26)21-8-11-27-19-13-18(22-15(2)23-19)24-9-4-3-5-10-24/h6-7,12-13,21H,3-5,8-11H2,1-2H3.
What are the key properties of 4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide has a molecular weight of 408.50 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide is sourced from PubChem (CID 90492473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).