N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide

C21H17F6N3O4S — CID 23134672

IUPACN-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nccc(-c3cc(OCC(F)(F)F)ccc3OCC(F)(F)F)n2)cc1
InChIInChI=1S/C21H17F6N3O4S/c1-13-2-5-15(6-3-13)35(31,32)30-19-28-9-8-17(29-19)16-10-14(33-11-20(22,23)24)4-7-18(16)34-12-21(25,26)27/h2-10H,11-12H2,1H3,(H,28,29,30)
InChIKeyRKLBKKBDRGFXBE-UHFFFAOYSA-N
MW521.44 g/mol
LogP5.14
Rot. Bonds8

About N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide

N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 23134672) has the molecular formula C21H17F6N3O4S and a molecular weight of 521.44 g/mol. Its IUPAC name is N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide
PubChem CID23134672
Molecular FormulaC21H17F6N3O4S
Molecular Weight521.44 g/mol
Exact Mass521.08
IUPAC NameN-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nccc(-c3cc(OCC(F)(F)F)ccc3OCC(F)(F)F)n2)cc1
InChIInChI=1S/C21H17F6N3O4S/c1-13-2-5-15(6-3-13)35(31,32)30-19-28-9-8-17(29-19)16-10-14(33-11-20(22,23)24)4-7-18(16)34-12-21(25,26)27/h2-10H,11-12H2,1H3,(H,28,29,30)
InChIKeyRKLBKKBDRGFXBE-UHFFFAOYSA-N
XLogP5.14
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide
CID 11444020
4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine
CID 23134743
5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol
CID 23134694
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-methylbenzenesulfonamide
CID 22203485
N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-methylbenzenesulfonamide
CID 24656665
N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide
CID 2805976
N-[4-[2,5-bis(difluoromethoxy)phenyl]pyrimidin-2-yl]methanesulfonamide
CID 11773437
3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43382810
N-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-methylbenzenesulfonamide
CID 169371660
4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
CID 71312514
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-ethylbenzenesulfonamide
CID 22203492
N-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 3751646

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide (CID 23134672) is N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nccc(-c3cc(OCC(F)(F)F)ccc3OCC(F)(F)F)n2)cc1.
What is the InChIKey of N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is RKLBKKBDRGFXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O4S/c1-13-2-5-15(6-3-13)35(31,32)30-19-28-9-8-17(29-19)16-10-14(33-11-20(22,23)24)4-7-18(16)34-12-21(25,26)27/h2-10H,11-12H2,1H3,(H,28,29,30).
What are the key properties of N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 521.44 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23134672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).