tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate

C19H28N2O5S — CID 97336887

IUPACtert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C19H28N2O5S/c1-13-14(2)21(12-11-20(13)18(23)26-19(4,5)6)27(24,25)17-9-7-16(8-10-17)15(3)22/h7-10,13-14H,11-12H2,1-6H3/t13-,14+/m0/s1
InChIKeyQSOPVTUYEPEZEE-UONOGXRCSA-N
MW396.51 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate

tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate (PubChem CID 97336887) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
PubChem CID97336887
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Nametert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C19H28N2O5S/c1-13-14(2)21(12-11-20(13)18(23)26-19(4,5)6)27(24,25)17-9-7-16(8-10-17)15(3)22/h7-10,13-14H,11-12H2,1-6H3/t13-,14+/m0/s1
InChIKeyQSOPVTUYEPEZEE-UONOGXRCSA-N
XLogP2.91
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,3S)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336884
tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336872
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 165180512
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 79036967
tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58178705
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358
methyl 2-[[1-(4-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoate
CID 30875793
tert-butyl (2R)-4-tert-butyl-2-[4-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 135013488
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173923

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate (CID 97336887) is tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)[C@H]2C)cc1.
What is the InChIKey of tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate?
The InChIKey is QSOPVTUYEPEZEE-UONOGXRCSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-13-14(2)21(12-11-20(13)18(23)26-19(4,5)6)27(24,25)17-9-7-16(8-10-17)15(3)22/h7-10,13-14H,11-12H2,1-6H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 97336887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).