(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate

C22H33I3N2O4S — CID 170393140

IUPAC(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate
SMILESCCC(Cc1c(I)cc(I)c(NS(C)(=O)=O)c1I)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C22H33I3N2O4S/c1-8-13(20(28)31-14-11-21(2,3)27(6)22(4,5)12-14)9-15-16(23)10-17(24)19(18(15)25)26-32(7,29)30/h10,13-14,26H,8-9,11-12H2,1-7H3
InChIKeyJVGPNNZXEFVDMU-UHFFFAOYSA-N
MW802.29 g/mol
LogP5.64
Rot. Bonds7

About (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate

(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate (PubChem CID 170393140) has the molecular formula C22H33I3N2O4S and a molecular weight of 802.29 g/mol. Its IUPAC name is (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate.

Molecular Properties

Compound Name(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate
PubChem CID170393140
Molecular FormulaC22H33I3N2O4S
Molecular Weight802.29 g/mol
Exact Mass801.93
IUPAC Name(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate
SMILESCCC(Cc1c(I)cc(I)c(NS(C)(=O)=O)c1I)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C22H33I3N2O4S/c1-8-13(20(28)31-14-11-21(2,3)27(6)22(4,5)12-14)9-15-16(23)10-17(24)19(18(15)25)26-32(7,29)30/h10,13-14,26H,8-9,11-12H2,1-7H3
InChIKeyJVGPNNZXEFVDMU-UHFFFAOYSA-N
XLogP5.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.29
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate?
The IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate (CID 170393140) is (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate.
What is the SMILES notation for (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate?
The canonical SMILES for (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate is CCC(Cc1c(I)cc(I)c(NS(C)(=O)=O)c1I)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate?
The InChIKey is JVGPNNZXEFVDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33I3N2O4S/c1-8-13(20(28)31-14-11-21(2,3)27(6)22(4,5)12-14)9-15-16(23)10-17(24)19(18(15)25)26-32(7,29)30/h10,13-14,26H,8-9,11-12H2,1-7H3.
What are the key properties of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate?
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate has a molecular weight of 802.29 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[2,4,6-triiodo-3-(methanesulfonamido)phenyl]methyl]butanoate is sourced from PubChem (CID 170393140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).