N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide

C21H19ClF3N3O3S — CID 118038561

IUPACN-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCc1ccc(Cl)c(-c2cc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C21H19ClF3N3O3S/c1-12(2)32(30,31)26-11-13-3-8-17(22)16(9-13)19-10-18(27-20(29)28-19)14-4-6-15(7-5-14)21(23,24)25/h3-10,12,26H,11H2,1-2H3,(H,27,28,29)
InChIKeyCCSHPWSQDPNBDW-UHFFFAOYSA-N
MW485.92 g/mol
LogP4.60
Rot. Bonds6

About N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide

N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide (PubChem CID 118038561) has the molecular formula C21H19ClF3N3O3S and a molecular weight of 485.92 g/mol. Its IUPAC name is N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide
PubChem CID118038561
Molecular FormulaC21H19ClF3N3O3S
Molecular Weight485.92 g/mol
Exact Mass485.08
IUPAC NameN-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCc1ccc(Cl)c(-c2cc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C21H19ClF3N3O3S/c1-12(2)32(30,31)26-11-13-3-8-17(22)16(9-13)19-10-18(27-20(29)28-19)14-4-6-15(7-5-14)21(23,24)25/h3-10,12,26H,11H2,1-2H3,(H,27,28,29)
InChIKeyCCSHPWSQDPNBDW-UHFFFAOYSA-N
XLogP4.60
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 91754669
N-[[4-chloro-2-fluoro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038870
N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide
CID 118039103
N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118047832
N-[[4-chloro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]propane-2-sulfonamide
CID 123544227
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]ethanesulfonamide
CID 136964916
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]cyclopentanesulfonamide
CID 136964943
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]methanesulfonamide
CID 136964967
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propane-2-sulfonamide
CID 136965044
6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 144833571
6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 152934920
6-[2-chloro-5-(2-methylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 157593155

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide (CID 118038561) is N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCc1ccc(Cl)c(-c2cc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide?
The InChIKey is CCSHPWSQDPNBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3S/c1-12(2)32(30,31)26-11-13-3-8-17(22)16(9-13)19-10-18(27-20(29)28-19)14-4-6-15(7-5-14)21(23,24)25/h3-10,12,26H,11H2,1-2H3,(H,27,28,29).
What are the key properties of N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide?
N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide has a molecular weight of 485.92 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 118038561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).