tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate

C19H30N2O6S — CID 71166027

IUPACtert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2CO)c(C)c1
InChIInChI=1S/C19H30N2O6S/c1-13-9-16(26-6)10-14(2)17(13)28(24,25)21-8-7-20(11-15(21)12-22)18(23)27-19(3,4)5/h9-10,15,22H,7-8,11-12H2,1-6H3
InChIKeyVOABVGYOMUPPAV-UHFFFAOYSA-N
MW414.52 g/mol
LogP1.91
Rot. Bonds4

About tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate

tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 71166027) has the molecular formula C19H30N2O6S and a molecular weight of 414.52 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID71166027
Molecular FormulaC19H30N2O6S
Molecular Weight414.52 g/mol
Exact Mass414.18
IUPAC Nametert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2CO)c(C)c1
InChIInChI=1S/C19H30N2O6S/c1-13-9-16(26-6)10-14(2)17(13)28(24,25)21-8-7-20(11-15(21)12-22)18(23)27-19(3,4)5/h9-10,15,22H,7-8,11-12H2,1-6H3
InChIKeyVOABVGYOMUPPAV-UHFFFAOYSA-N
XLogP1.91
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate
CID 71057219
ethyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]acetate
CID 71165982
tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate
CID 146301498
tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate
CID 90815536
tert-butyl (3R)-3-ethyl-4-methylsulfonylpiperazine-1-carboxylate
CID 174602342
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168230
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 90757740
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone
CID 143534574
tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
CID 58393186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate (CID 71166027) is tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate is COc1cc(C)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2CO)c(C)c1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is VOABVGYOMUPPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O6S/c1-13-9-16(26-6)10-14(2)17(13)28(24,25)21-8-7-20(11-15(21)12-22)18(23)27-19(3,4)5/h9-10,15,22H,7-8,11-12H2,1-6H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 414.52 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 71166027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).