[(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate

C18H21N3O7S2 — CID 22901521

IUPAC[(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](OC(N)=O)C1
InChIInChI=1S/C18H21N3O7S2/c1-29(23,24)20-11-12-21(17(13-20)28-18(19)22)30(25,26)16-9-7-15(8-10-16)27-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H2,19,22)/t17-/m1/s1
InChIKeyMDFMJWGUOQREJJ-QGZVFWFLSA-N
MW455.51 g/mol
LogP1.17
Rot. Bonds6

About [(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate

[(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate (PubChem CID 22901521) has the molecular formula C18H21N3O7S2 and a molecular weight of 455.51 g/mol. Its IUPAC name is [(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate
PubChem CID22901521
Molecular FormulaC18H21N3O7S2
Molecular Weight455.51 g/mol
Exact Mass455.08
IUPAC Name[(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](OC(N)=O)C1
InChIInChI=1S/C18H21N3O7S2/c1-29(23,24)20-11-12-21(17(13-20)28-18(19)22)30(25,26)16-9-7-15(8-10-16)27-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H2,19,22)/t17-/m1/s1
InChIKeyMDFMJWGUOQREJJ-QGZVFWFLSA-N
XLogP1.17
TPSA136.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69440491
(4-methylsulfonylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 24517801
[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69443517
4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine
CID 90586579
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 26868880
4-(benzenesulfonyl)-2-(4-phenoxyphenyl)piperazine-1,3-dicarboxamide
CID 67012332
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
1-methylsulfonyl-N-(4-phenoxyphenyl)azetidine-3-carboxamide
CID 90513134
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 140991391
(2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 57162432
[(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69441033
[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(4-phenoxyphenyl)methanone
CID 26003226

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate?
The IUPAC name of [(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate (CID 22901521) is [(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate.
What is the SMILES notation for [(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate?
The canonical SMILES for [(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate is CS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](OC(N)=O)C1.
What is the InChIKey of [(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate?
The InChIKey is MDFMJWGUOQREJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21N3O7S2/c1-29(23,24)20-11-12-21(17(13-20)28-18(19)22)30(25,26)16-9-7-15(8-10-16)27-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H2,19,22)/t17-/m1/s1.
What are the key properties of [(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate?
[(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate has a molecular weight of 455.51 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate is sourced from PubChem (CID 22901521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).