2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide

C27H35N3O5S — CID 69077465

IUPAC2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide
SMILESCc1cc(C)c(S(=O)(=O)N2CC(C)(C)NC(=O)[C@H]2CC(=O)N[C@@H]2CCc3cc(CO)ccc32)c(C)c1
InChIInChI=1S/C27H35N3O5S/c1-16-10-17(2)25(18(3)11-16)36(34,35)30-15-27(4,5)29-26(33)23(30)13-24(32)28-22-9-7-20-12-19(14-31)6-8-21(20)22/h6,8,10-12,22-23,31H,7,9,13-15H2,1-5H3,(H,28,32)(H,29,33)/t22-,23-/m1/s1
InChIKeyIMVBAVMIDZKZDU-DHIUTWEWSA-N
MW513.66 g/mol
LogP2.57
Rot. Bonds6

About 2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide

2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide (PubChem CID 69077465) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is 2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide.

Molecular Properties

Compound Name2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide
PubChem CID69077465
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide
SMILESCc1cc(C)c(S(=O)(=O)N2CC(C)(C)NC(=O)[C@H]2CC(=O)N[C@@H]2CCc3cc(CO)ccc32)c(C)c1
InChIInChI=1S/C27H35N3O5S/c1-16-10-17(2)25(18(3)11-16)36(34,35)30-15-27(4,5)29-26(33)23(30)13-24(32)28-22-9-7-20-12-19(14-31)6-8-21(20)22/h6,8,10-12,22-23,31H,7,9,13-15H2,1-5H3,(H,28,32)(H,29,33)/t22-,23-/m1/s1
InChIKeyIMVBAVMIDZKZDU-DHIUTWEWSA-N
XLogP2.57
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide?
The IUPAC name of 2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide (CID 69077465) is 2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide.
What is the SMILES notation for 2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide?
The canonical SMILES for 2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide is Cc1cc(C)c(S(=O)(=O)N2CC(C)(C)NC(=O)[C@H]2CC(=O)N[C@@H]2CCc3cc(CO)ccc32)c(C)c1.
What is the InChIKey of 2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide?
The InChIKey is IMVBAVMIDZKZDU-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-16-10-17(2)25(18(3)11-16)36(34,35)30-15-27(4,5)29-26(33)23(30)13-24(32)28-22-9-7-20-12-19(14-31)6-8-21(20)22/h6,8,10-12,22-23,31H,7,9,13-15H2,1-5H3,(H,28,32)(H,29,33)/t22-,23-/m1/s1.
What are the key properties of 2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide?
2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide has a molecular weight of 513.66 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-5,5-dimethyl-3-oxo-1-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-yl]-N-[(1R)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]acetamide is sourced from PubChem (CID 69077465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).