2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C17H22FN5O3S — CID 50945553

IUPAC2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccccc2F)cc(N2CCOCC2)n1
InChIInChI=1S/C17H22FN5O3S/c1-13-21-16(12-17(22-13)23-8-10-26-11-9-23)19-6-7-20-27(24,25)15-5-3-2-4-14(15)18/h2-5,12,20H,6-11H2,1H3,(H,19,21,22)
InChIKeyVWQLISOQGCQULG-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.15
Rot. Bonds7

About 2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 50945553) has the molecular formula C17H22FN5O3S and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID50945553
Molecular FormulaC17H22FN5O3S
Molecular Weight395.46 g/mol
Exact Mass395.14
IUPAC Name2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccccc2F)cc(N2CCOCC2)n1
InChIInChI=1S/C17H22FN5O3S/c1-13-21-16(12-17(22-13)23-8-10-26-11-9-23)19-6-7-20-27(24,25)15-5-3-2-4-14(15)18/h2-5,12,20H,6-11H2,1H3,(H,19,21,22)
InChIKeyVWQLISOQGCQULG-UHFFFAOYSA-N
XLogP1.15
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1-phenylmethanesulfonamide
CID 50947326
2,5-dichloro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 121074892
2,4-dimethyl-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 70702502
1,3,5-trimethyl-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide
CID 122294278
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-phenoxyethanesulfonamide
CID 122294281
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 121074909
1-(2-fluorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945805
2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122294053
2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122326649
1-ethyl-2-methyl-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122294298
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122294028
4-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699188

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 50945553) is 2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is Cc1nc(NCCNS(=O)(=O)c2ccccc2F)cc(N2CCOCC2)n1.
What is the InChIKey of 2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is VWQLISOQGCQULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O3S/c1-13-21-16(12-17(22-13)23-8-10-26-11-9-23)19-6-7-20-27(24,25)15-5-3-2-4-14(15)18/h2-5,12,20H,6-11H2,1H3,(H,19,21,22).
What are the key properties of 2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 395.46 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 50945553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).