N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide

C26H38N4O4S — CID 66818189

IUPACN-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(C)(C)CC2)NC3=O)c(C)c1
InChIInChI=1S/C26H38N4O4S/c1-18-17-22(27-19(2)31)6-5-20(18)9-16-35(33,34)30-14-12-26(13-15-30)24(32)28-23(29-26)21-7-10-25(3,4)11-8-21/h5-6,17,21H,7-16H2,1-4H3,(H,27,31)(H,28,29,32)
InChIKeyKKPWNBKGECDXBQ-UHFFFAOYSA-N
MW502.68 g/mol
LogP3.41
Rot. Bonds6

About N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide

N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide (PubChem CID 66818189) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide
PubChem CID66818189
Molecular FormulaC26H38N4O4S
Molecular Weight502.68 g/mol
Exact Mass502.26
IUPAC NameN-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(C)(C)CC2)NC3=O)c(C)c1
InChIInChI=1S/C26H38N4O4S/c1-18-17-22(27-19(2)31)6-5-20(18)9-16-35(33,34)30-14-12-26(13-15-30)24(32)28-23(29-26)21-7-10-25(3,4)11-8-21/h5-6,17,21H,7-16H2,1-4H3,(H,27,31)(H,28,29,32)
InChIKeyKKPWNBKGECDXBQ-UHFFFAOYSA-N
XLogP3.41
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide?
The IUPAC name of N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide (CID 66818189) is N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide is CC(=O)Nc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(C)(C)CC2)NC3=O)c(C)c1.
What is the InChIKey of N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide?
The InChIKey is KKPWNBKGECDXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-18-17-22(27-19(2)31)6-5-20(18)9-16-35(33,34)30-14-12-26(13-15-30)24(32)28-23(29-26)21-7-10-25(3,4)11-8-21/h5-6,17,21H,7-16H2,1-4H3,(H,27,31)(H,28,29,32).
What are the key properties of N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide?
N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide has a molecular weight of 502.68 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide is sourced from PubChem (CID 66818189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).