N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide

C20H17ClF3N3O2S — CID 19735304

IUPACN-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ncnc(Cl)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17ClF3N3O2S/c1-12(2)13-5-9-16(10-6-13)30(28,29)27-19-17(18(21)25-11-26-19)14-3-7-15(8-4-14)20(22,23)24/h3-12H,1-2H3,(H,25,26,27)
InChIKeyIHBNRFPCTLJTME-UHFFFAOYSA-N
MW455.89 g/mol
LogP5.74
Rot. Bonds5

About N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide

N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 19735304) has the molecular formula C20H17ClF3N3O2S and a molecular weight of 455.89 g/mol. Its IUPAC name is N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
PubChem CID19735304
Molecular FormulaC20H17ClF3N3O2S
Molecular Weight455.89 g/mol
Exact Mass455.07
IUPAC NameN-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ncnc(Cl)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17ClF3N3O2S/c1-12(2)13-5-9-16(10-6-13)30(28,29)27-19-17(18(21)25-11-26-19)14-3-7-15(8-4-14)20(22,23)24/h3-12H,1-2H3,(H,25,26,27)
InChIKeyIHBNRFPCTLJTME-UHFFFAOYSA-N
XLogP5.74
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide (CID 19735304) is N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2ncnc(Cl)c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is IHBNRFPCTLJTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2S/c1-12(2)13-5-9-16(10-6-13)30(28,29)27-19-17(18(21)25-11-26-19)14-3-7-15(8-4-14)20(22,23)24/h3-12H,1-2H3,(H,25,26,27).
What are the key properties of N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 455.89 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 19735304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).