N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide

C27H38N4O5S — CID 66817165

IUPACN-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide
SMILESCCOCc1cc(NC(C)=O)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
InChIInChI=1S/C27H38N4O5S/c1-4-36-18-23-17-24(28-20(3)32)10-9-21(23)11-16-37(34,35)31-14-12-27(13-15-31)26(33)29-25(30-27)22-7-5-19(2)6-8-22/h9-11,16-17,19,22H,4-8,12-15,18H2,1-3H3,(H,28,32)(H,29,30,33)/b16-11+
InChIKeyJBBMKTKYNBCTQV-LFIBNONCSA-N
MW530.69 g/mol
LogP3.67
Rot. Bonds8

About N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide

N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide (PubChem CID 66817165) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide
PubChem CID66817165
Molecular FormulaC27H38N4O5S
Molecular Weight530.69 g/mol
Exact Mass530.26
IUPAC NameN-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide
SMILESCCOCc1cc(NC(C)=O)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
InChIInChI=1S/C27H38N4O5S/c1-4-36-18-23-17-24(28-20(3)32)10-9-21(23)11-16-37(34,35)31-14-12-27(13-15-31)26(33)29-25(30-27)22-7-5-19(2)6-8-22/h9-11,16-17,19,22H,4-8,12-15,18H2,1-3H3,(H,28,32)(H,29,30,33)/b16-11+
InChIKeyJBBMKTKYNBCTQV-LFIBNONCSA-N
XLogP3.67
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide?
The IUPAC name of N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide (CID 66817165) is N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide.
What is the SMILES notation for N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide?
The canonical SMILES for N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide is CCOCc1cc(NC(C)=O)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.
What is the InChIKey of N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide?
The InChIKey is JBBMKTKYNBCTQV-LFIBNONCSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-4-36-18-23-17-24(28-20(3)32)10-9-21(23)11-16-37(34,35)31-14-12-27(13-15-31)26(33)29-25(30-27)22-7-5-19(2)6-8-22/h9-11,16-17,19,22H,4-8,12-15,18H2,1-3H3,(H,28,32)(H,29,30,33)/b16-11+.
What are the key properties of N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide?
N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide has a molecular weight of 530.69 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide is sourced from PubChem (CID 66817165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).