4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine

C21H35NO4S2 — CID 90586582

IUPAC4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCC(S(C)(=O)=O)CC2)c(C(C)C)c1
InChIInChI=1S/C21H35NO4S2/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)28(25,26)22-10-8-18(9-11-22)27(7,23)24/h12-16,18H,8-11H2,1-7H3
InChIKeyDDVWEQOVBAXCOI-UHFFFAOYSA-N
MW429.65 g/mol
LogP4.25
Rot. Bonds6

About 4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine

4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine (PubChem CID 90586582) has the molecular formula C21H35NO4S2 and a molecular weight of 429.65 g/mol. Its IUPAC name is 4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine
PubChem CID90586582
Molecular FormulaC21H35NO4S2
Molecular Weight429.65 g/mol
Exact Mass429.20
IUPAC Name4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCC(S(C)(=O)=O)CC2)c(C(C)C)c1
InChIInChI=1S/C21H35NO4S2/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)28(25,26)22-10-8-18(9-11-22)27(7,23)24/h12-16,18H,8-11H2,1-7H3
InChIKeyDDVWEQOVBAXCOI-UHFFFAOYSA-N
XLogP4.25
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157226
6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
CID 121155791
3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene
CID 11007699
1-(2-methoxyphenyl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine
CID 1049011
1-(2,6-dichlorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90586568
2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
CID 25248884
2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine
CID 135059247
2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine
CID 25198448
(2S)-2-ethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine
CID 7046169
4-methylsulfonyl-1-(2,4,5-trimethylphenyl)sulfonylpiperidine
CID 90585225
4-methylsulfonyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 90586561
trimethyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridin-2-yl]silane
CID 25198015

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine?
The IUPAC name of 4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine (CID 90586582) is 4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine?
The canonical SMILES for 4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine is CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCC(S(C)(=O)=O)CC2)c(C(C)C)c1.
What is the InChIKey of 4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine?
The InChIKey is DDVWEQOVBAXCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4S2/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)28(25,26)22-10-8-18(9-11-22)27(7,23)24/h12-16,18H,8-11H2,1-7H3.
What are the key properties of 4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine?
4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine has a molecular weight of 429.65 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 90586582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).