2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

C28H46N4O5S2 — CID 110167397

IUPAC2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCC(C)CS(=O)(=O)N1CC(C)(C)CC2(CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)C1
InChIInChI=1S/C28H46N4O5S2/c1-23(2)19-38(34,35)32-21-27(3,4)20-28(22-32)11-15-30(16-12-28)18-26(33)29-24-9-8-10-25(17-24)39(36,37)31-13-6-5-7-14-31/h8-10,17,23H,5-7,11-16,18-22H2,1-4H3,(H,29,33)
InChIKeyKJBPBFBMCJJYTH-UHFFFAOYSA-N
MW582.83 g/mol
LogP3.60
Rot. Bonds8

About 2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 110167397) has the molecular formula C28H46N4O5S2 and a molecular weight of 582.83 g/mol. Its IUPAC name is 2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID110167397
Molecular FormulaC28H46N4O5S2
Molecular Weight582.83 g/mol
Exact Mass582.29
IUPAC Name2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCC(C)CS(=O)(=O)N1CC(C)(C)CC2(CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)C1
InChIInChI=1S/C28H46N4O5S2/c1-23(2)19-38(34,35)32-21-27(3,4)20-28(22-32)11-15-30(16-12-28)18-26(33)29-24-9-8-10-25(17-24)39(36,37)31-13-6-5-7-14-31/h8-10,17,23H,5-7,11-16,18-22H2,1-4H3,(H,29,33)
InChIKeyKJBPBFBMCJJYTH-UHFFFAOYSA-N
XLogP3.60
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.83
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 110162666
2-(azocan-1-yl)-N-(3-methylsulfonylphenyl)acetamide
CID 8680067
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 47093750
N-(3-fluorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4824691
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
(3R)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 7926305
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16573037
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
ethyl-[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8907098

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (CID 110167397) is 2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is CC(C)CS(=O)(=O)N1CC(C)(C)CC2(CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)C1.
What is the InChIKey of 2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is KJBPBFBMCJJYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O5S2/c1-23(2)19-38(34,35)32-21-27(3,4)20-28(22-32)11-15-30(16-12-28)18-26(33)29-24-9-8-10-25(17-24)39(36,37)31-13-6-5-7-14-31/h8-10,17,23H,5-7,11-16,18-22H2,1-4H3,(H,29,33).
What are the key properties of 2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 582.83 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 110167397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).