(3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide

C11H22F3N3O3S — CID 99844234

IUPAC(3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide
SMILESCOCCN1[C@@H](C)CN(S(=O)(=O)NCC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C11H22F3N3O3S/c1-9-6-16(7-10(2)17(9)4-5-20-3)21(18,19)15-8-11(12,13)14/h9-10,15H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyPKZDSNUWHAYNRL-UWVGGRQHSA-N
MW333.38 g/mol
LogP0.42
Rot. Bonds6

About (3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide

(3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide (PubChem CID 99844234) has the molecular formula C11H22F3N3O3S and a molecular weight of 333.38 g/mol. Its IUPAC name is (3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide.

Molecular Properties

Compound Name(3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide
PubChem CID99844234
Molecular FormulaC11H22F3N3O3S
Molecular Weight333.38 g/mol
Exact Mass333.13
IUPAC Name(3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide
SMILESCOCCN1[C@@H](C)CN(S(=O)(=O)NCC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C11H22F3N3O3S/c1-9-6-16(7-10(2)17(9)4-5-20-3)21(18,19)15-8-11(12,13)14/h9-10,15H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyPKZDSNUWHAYNRL-UWVGGRQHSA-N
XLogP0.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide?
The IUPAC name of (3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide (CID 99844234) is (3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide.
What is the SMILES notation for (3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide?
The canonical SMILES for (3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide is COCCN1[C@@H](C)CN(S(=O)(=O)NCC(F)(F)F)C[C@@H]1C.
What is the InChIKey of (3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide?
The InChIKey is PKZDSNUWHAYNRL-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22F3N3O3S/c1-9-6-16(7-10(2)17(9)4-5-20-3)21(18,19)15-8-11(12,13)14/h9-10,15H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide?
(3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide has a molecular weight of 333.38 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-4-(2-methoxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide is sourced from PubChem (CID 99844234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).