N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide

C14H13ClF3N3O2S — CID 168898423

IUPACN-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide
SMILESCCN([C@H](c1ccc(Cl)cc1)C(F)(F)F)S(=O)(=O)c1cncnc1
InChIInChI=1S/C14H13ClF3N3O2S/c1-2-21(24(22,23)12-7-19-9-20-8-12)13(14(16,17)18)10-3-5-11(15)6-4-10/h3-9,13H,2H2,1H3/t13-/m1/s1
InChIKeyMEKDQIYEBOGTHB-CYBMUJFWSA-N
MW379.79 g/mol
LogP3.44
Rot. Bonds5

About N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide

N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide (PubChem CID 168898423) has the molecular formula C14H13ClF3N3O2S and a molecular weight of 379.79 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide
PubChem CID168898423
Molecular FormulaC14H13ClF3N3O2S
Molecular Weight379.79 g/mol
Exact Mass379.04
IUPAC NameN-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide
SMILESCCN([C@H](c1ccc(Cl)cc1)C(F)(F)F)S(=O)(=O)c1cncnc1
InChIInChI=1S/C14H13ClF3N3O2S/c1-2-21(24(22,23)12-7-19-9-20-8-12)13(14(16,17)18)10-3-5-11(15)6-4-10/h3-9,13H,2H2,1H3/t13-/m1/s1
InChIKeyMEKDQIYEBOGTHB-CYBMUJFWSA-N
XLogP3.44
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide?
The IUPAC name of N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide (CID 168898423) is N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide.
What is the SMILES notation for N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide?
The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide is CCN([C@H](c1ccc(Cl)cc1)C(F)(F)F)S(=O)(=O)c1cncnc1.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide?
The InChIKey is MEKDQIYEBOGTHB-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13ClF3N3O2S/c1-2-21(24(22,23)12-7-19-9-20-8-12)13(14(16,17)18)10-3-5-11(15)6-4-10/h3-9,13H,2H2,1H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide?
N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide has a molecular weight of 379.79 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-ethylpyrimidine-5-sulfonamide is sourced from PubChem (CID 168898423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).