N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide

C26H39N3O4S — CID 94070581

IUPACN-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3CC(=O)NC2CCCCCCC2)C1
InChIInChI=1S/C26H39N3O4S/c1-19-10-9-15-28(17-19)34(32,33)21-13-14-23-22(16-21)26(2,3)25(31)29(23)18-24(30)27-20-11-7-5-4-6-8-12-20/h13-14,16,19-20H,4-12,15,17-18H2,1-3H3,(H,27,30)/t19-/m0/s1
InChIKeyPCKKYRMKZLZKDK-IBGZPJMESA-N
MW489.68 g/mol
LogP3.96
Rot. Bonds5

About N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide

N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide (PubChem CID 94070581) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide
PubChem CID94070581
Molecular FormulaC26H39N3O4S
Molecular Weight489.68 g/mol
Exact Mass489.27
IUPAC NameN-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3CC(=O)NC2CCCCCCC2)C1
InChIInChI=1S/C26H39N3O4S/c1-19-10-9-15-28(17-19)34(32,33)21-13-14-23-22(16-21)26(2,3)25(31)29(23)18-24(30)27-20-11-7-5-4-6-8-12-20/h13-14,16,19-20H,4-12,15,17-18H2,1-3H3,(H,27,30)/t19-/m0/s1
InChIKeyPCKKYRMKZLZKDK-IBGZPJMESA-N
XLogP3.96
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide?
The IUPAC name of N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide (CID 94070581) is N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide.
What is the SMILES notation for N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide?
The canonical SMILES for N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide is C[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3CC(=O)NC2CCCCCCC2)C1.
What is the InChIKey of N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide?
The InChIKey is PCKKYRMKZLZKDK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H39N3O4S/c1-19-10-9-15-28(17-19)34(32,33)21-13-14-23-22(16-21)26(2,3)25(31)29(23)18-24(30)27-20-11-7-5-4-6-8-12-20/h13-14,16,19-20H,4-12,15,17-18H2,1-3H3,(H,27,30)/t19-/m0/s1.
What are the key properties of N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide?
N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide has a molecular weight of 489.68 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[3,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 94070581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).