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

C21H21ClF3N3O3S — CID 118039103

IUPACN-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCc1ccc(Cl)c(C2=CC(c3ccc(C(F)(F)F)cc3)NC(=O)N2)c1
InChIInChI=1S/C21H21ClF3N3O3S/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/h3-10,12,18,26H,11H2,1-2H3,(H2,27,28,29)
InChIKeySSDALCBBGUJHQX-UHFFFAOYSA-N
MW487.93 g/mol
LogP4.58
Rot. Bonds6

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

N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide (PubChem CID 118039103) has the molecular formula C21H21ClF3N3O3S and a molecular weight of 487.93 g/mol. Its IUPAC name is N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide
PubChem CID118039103
Molecular FormulaC21H21ClF3N3O3S
Molecular Weight487.93 g/mol
Exact Mass487.09
IUPAC NameN-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCc1ccc(Cl)c(C2=CC(c3ccc(C(F)(F)F)cc3)NC(=O)N2)c1
InChIInChI=1S/C21H21ClF3N3O3S/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/h3-10,12,18,26H,11H2,1-2H3,(H2,27,28,29)
InChIKeySSDALCBBGUJHQX-UHFFFAOYSA-N
XLogP4.58
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide (CID 118039103) is N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-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]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCc1ccc(Cl)c(C2=CC(c3ccc(C(F)(F)F)cc3)NC(=O)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide?
The InChIKey is SSDALCBBGUJHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3S/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/h3-10,12,18,26H,11H2,1-2H3,(H2,27,28,29).
What are the key properties of N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide?
N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide has a molecular weight of 487.93 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 118039103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).