(2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid

C13H17FN2O4S — CID 135150853

IUPAC(2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C13H17FN2O4S/c1-9-8-16(10(2)7-15(9)13(17)18)21(19,20)12-5-3-4-11(14)6-12/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyBHMDSHDHGRMDLK-VHSXEESVSA-N
MW316.35 g/mol
LogP1.59
Rot. Bonds2

About (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid

(2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 135150853) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID135150853
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name(2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C13H17FN2O4S/c1-9-8-16(10(2)7-15(9)13(17)18)21(19,20)12-5-3-4-11(14)6-12/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyBHMDSHDHGRMDLK-VHSXEESVSA-N
XLogP1.59
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid (CID 135150853) is (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)[C@@H](C)CN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is BHMDSHDHGRMDLK-VHSXEESVSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-9-8-16(10(2)7-15(9)13(17)18)21(19,20)12-5-3-4-11(14)6-12/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)/t9-,10+/m0/s1.
What are the key properties of (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid?
(2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 316.35 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 135150853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).