2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide

C8H9ClF3N3O3S — CID 63828102

IUPAC2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide
SMILESO=S(=O)(NCCOCC(F)(F)F)c1cnc(Cl)nc1
InChIInChI=1S/C8H9ClF3N3O3S/c9-7-13-3-6(4-14-7)19(16,17)15-1-2-18-5-8(10,11)12/h3-4,15H,1-2,5H2
InChIKeySBNCMGHPKABMNE-UHFFFAOYSA-N
MW319.69 g/mol
LogP0.99
Rot. Bonds6

About 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide

2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide (PubChem CID 63828102) has the molecular formula C8H9ClF3N3O3S and a molecular weight of 319.69 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide
PubChem CID63828102
Molecular FormulaC8H9ClF3N3O3S
Molecular Weight319.69 g/mol
Exact Mass319.00
IUPAC Name2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide
SMILESO=S(=O)(NCCOCC(F)(F)F)c1cnc(Cl)nc1
InChIInChI=1S/C8H9ClF3N3O3S/c9-7-13-3-6(4-14-7)19(16,17)15-1-2-18-5-8(10,11)12/h3-4,15H,1-2,5H2
InChIKeySBNCMGHPKABMNE-UHFFFAOYSA-N
XLogP0.99
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(Difluoromethoxy)pyrimidine-5-sulfonamide
CID 19091295
N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide
CID 66730592
N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide
CID 67616179
N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide
CID 68760264
2-chloro-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide
CID 87129605
N-[2,2,2-trifluoro-1-(propoxyamino)ethoxy]pyrimidine-5-sulfonamide
CID 141793555
2-[1-(Ethylamino)-2,2,2-trifluoroethoxy]pyrimidine-5-sulfonamide
CID 141793562
2-chloro-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide
CID 43456453
2-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide
CID 55010752
2-chloro-N-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide
CID 55010849
2-(ethylamino)-N-methyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide
CID 55043115
2-amino-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonamide
CID 55043551

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide?
The IUPAC name of 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide (CID 63828102) is 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide.
What is the SMILES notation for 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide?
The canonical SMILES for 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide is O=S(=O)(NCCOCC(F)(F)F)c1cnc(Cl)nc1.
What is the InChIKey of 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide?
The InChIKey is SBNCMGHPKABMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O3S/c9-7-13-3-6(4-14-7)19(16,17)15-1-2-18-5-8(10,11)12/h3-4,15H,1-2,5H2.
What are the key properties of 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide?
2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide has a molecular weight of 319.69 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonamide is sourced from PubChem (CID 63828102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).