(3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid

C13H18N2O4S — CID 67131918

IUPAC(3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H18N2O4S/c1-11-9-14(13(16)17)7-8-15(11)20(18,19)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyJUPPNAOJIDIBGA-NSHDSACASA-N
MW298.36 g/mol
LogP1.20
Rot. Bonds3

About (3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid

(3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid (PubChem CID 67131918) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid
PubChem CID67131918
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H18N2O4S/c1-11-9-14(13(16)17)7-8-15(11)20(18,19)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyJUPPNAOJIDIBGA-NSHDSACASA-N
XLogP1.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040
tert-butyl 4-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635039
4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
CID 102562213
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
CID 170409197
1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine
CID 110868673
tert-butyl (3R)-4-[(2-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177218
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-[(4-chlorophenyl)methylsulfonyl]-2,4-dimethylpiperazine
CID 110707864
(2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol
CID 102089031
1-benzylsulfonyl-2-propan-2-ylaziridine
CID 175123088
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid (CID 67131918) is (3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid?
The InChIKey is JUPPNAOJIDIBGA-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-11-9-14(13(16)17)7-8-15(11)20(18,19)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid?
(3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67131918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).