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

C16H20F3N5O2S — CID 121074817

IUPACN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCNc1cc(NCCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc(C)n1
InChIInChI=1S/C16H20F3N5O2S/c1-3-20-14-10-15(24-11(2)23-14)21-8-9-22-27(25,26)13-6-4-12(5-7-13)16(17,18)19/h4-7,10,22H,3,8-9H2,1-2H3,(H2,20,21,23,24)
InChIKeyRXLWOLDTIPKRNB-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.63
Rot. Bonds8

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

N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 121074817) has the molecular formula C16H20F3N5O2S and a molecular weight of 403.43 g/mol. Its IUPAC name is N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID121074817
Molecular FormulaC16H20F3N5O2S
Molecular Weight403.43 g/mol
Exact Mass403.13
IUPAC NameN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCNc1cc(NCCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc(C)n1
InChIInChI=1S/C16H20F3N5O2S/c1-3-20-14-10-15(24-11(2)23-14)21-8-9-22-27(25,26)13-6-4-12(5-7-13)16(17,18)19/h4-7,10,22H,3,8-9H2,1-2H3,(H2,20,21,23,24)
InChIKeyRXLWOLDTIPKRNB-UHFFFAOYSA-N
XLogP2.63
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 121074792
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
CID 121074810
4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
CID 122293499
2-bromo-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122293535
N-propyl-4-(trifluoromethyl)benzenesulfonamide
CID 43212868
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122293530
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(4-methylphenyl)methanesulfonamide
CID 122293512
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 122293510
1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122293495
4-ethyl-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122315030
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 56698937
4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308806

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 121074817) is N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is CCNc1cc(NCCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc(C)n1.
What is the InChIKey of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RXLWOLDTIPKRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O2S/c1-3-20-14-10-15(24-11(2)23-14)21-8-9-22-27(25,26)13-6-4-12(5-7-13)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-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 403.43 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 121074817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).