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

C18H22F3N5O3S — CID 122294028

IUPACN-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccccc2OC(F)(F)F)cc(N2CCCC2)n1
InChIInChI=1S/C18H22F3N5O3S/c1-13-24-16(12-17(25-13)26-10-4-5-11-26)22-8-9-23-30(27,28)15-7-3-2-6-14(15)29-18(19,20)21/h2-3,6-7,12,23H,4-5,8-11H2,1H3,(H,22,24,25)
InChIKeyQHHOAQLBFSFGKE-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.67
Rot. Bonds8

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

N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122294028) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID122294028
Molecular FormulaC18H22F3N5O3S
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC NameN-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccccc2OC(F)(F)F)cc(N2CCCC2)n1
InChIInChI=1S/C18H22F3N5O3S/c1-13-24-16(12-17(25-13)26-10-4-5-11-26)22-8-9-23-30(27,28)15-7-3-2-6-14(15)29-18(19,20)21/h2-3,6-7,12,23H,4-5,8-11H2,1H3,(H,22,24,25)
InChIKeyQHHOAQLBFSFGKE-UHFFFAOYSA-N
XLogP2.67
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.67
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

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
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
2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 50945553
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide
CID 122294170
5-bromo-2-ethoxy-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122326681
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 90492545
2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295080
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122324764
2-methoxy-5-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]benzamide
CID 122294038
1-ethyl-2-methyl-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122294040

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 122294028) is N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide is Cc1nc(NCCNS(=O)(=O)c2ccccc2OC(F)(F)F)cc(N2CCCC2)n1.
What is the InChIKey of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is QHHOAQLBFSFGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O3S/c1-13-24-16(12-17(25-13)26-10-4-5-11-26)22-8-9-23-30(27,28)15-7-3-2-6-14(15)29-18(19,20)21/h2-3,6-7,12,23H,4-5,8-11H2,1H3,(H,22,24,25).
What are the key properties of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 445.47 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 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)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122294028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).