N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide

C16H20F3N5O3S — CID 122324764

IUPACN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCCNc1cc(C)nc(NCCNS(=O)(=O)c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C16H20F3N5O3S/c1-3-20-14-10-11(2)23-15(24-14)21-8-9-22-28(25,26)13-7-5-4-6-12(13)27-16(17,18)19/h4-7,10,22H,3,8-9H2,1-2H3,(H2,20,21,23,24)
InChIKeyNFLPRVDHXNCFLJ-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.51
Rot. Bonds9

About N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122324764) has the molecular formula C16H20F3N5O3S and a molecular weight of 419.43 g/mol. Its IUPAC name is N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID122324764
Molecular FormulaC16H20F3N5O3S
Molecular Weight419.43 g/mol
Exact Mass419.12
IUPAC NameN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCCNc1cc(C)nc(NCCNS(=O)(=O)c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C16H20F3N5O3S/c1-3-20-14-10-11(2)23-15(24-14)21-8-9-22-28(25,26)13-7-5-4-6-12(13)27-16(17,18)19/h4-7,10,22H,3,8-9H2,1-2H3,(H2,20,21,23,24)
InChIKeyNFLPRVDHXNCFLJ-UHFFFAOYSA-N
XLogP2.51
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
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-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 70703973
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 122324529
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-difluorobenzenesulfonamide
CID 122324741
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 122324769
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122294028
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 122324527
N-[4-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethylsulfamoyl]-3-methylphenyl]acetamide
CID 122324763
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethoxy)benzamide
CID 122324631
3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122324729
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296240
5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
CID 122325569
N-(2-hydroxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 43502048

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 122324764) is N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide is CCNc1cc(C)nc(NCCNS(=O)(=O)c2ccccc2OC(F)(F)F)n1.
What is the InChIKey of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is NFLPRVDHXNCFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O3S/c1-3-20-14-10-11(2)23-15(24-14)21-8-9-22-28(25,26)13-7-5-4-6-12(13)27-16(17,18)19/h4-7,10,22H,3,8-9H2,1-2H3,(H2,20,21,23,24).
What are the key properties of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 419.43 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122324764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).