1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea

C26H39N5O4S — CID 66817836

IUPAC1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
SMILESCCc1cc(N(C)C(N)=O)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
InChIInChI=1S/C26H39N5O4S/c1-4-19-17-22(30(3)25(27)33)10-9-20(19)11-16-36(34,35)31-14-12-26(13-15-31)24(32)28-23(29-26)21-7-5-18(2)6-8-21/h9-10,17-18,21H,4-8,11-16H2,1-3H3,(H2,27,33)(H,28,29,32)
InChIKeySIXMNXQXPYUZCK-UHFFFAOYSA-N
MW517.70 g/mol
LogP2.83
Rot. Bonds7

About 1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea

1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea (PubChem CID 66817836) has the molecular formula C26H39N5O4S and a molecular weight of 517.70 g/mol. Its IUPAC name is 1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
PubChem CID66817836
Molecular FormulaC26H39N5O4S
Molecular Weight517.70 g/mol
Exact Mass517.27
IUPAC Name1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
SMILESCCc1cc(N(C)C(N)=O)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
InChIInChI=1S/C26H39N5O4S/c1-4-19-17-22(30(3)25(27)33)10-9-20(19)11-16-36(34,35)31-14-12-26(13-15-31)24(32)28-23(29-26)21-7-5-18(2)6-8-21/h9-10,17-18,21H,4-8,11-16H2,1-3H3,(H2,27,33)(H,28,29,32)
InChIKeySIXMNXQXPYUZCK-UHFFFAOYSA-N
XLogP2.83
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?
The IUPAC name of 1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea (CID 66817836) is 1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea.
What is the SMILES notation for 1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?
The canonical SMILES for 1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea is CCc1cc(N(C)C(N)=O)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.
What is the InChIKey of 1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?
The InChIKey is SIXMNXQXPYUZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4S/c1-4-19-17-22(30(3)25(27)33)10-9-20(19)11-16-36(34,35)31-14-12-26(13-15-31)24(32)28-23(29-26)21-7-5-18(2)6-8-21/h9-10,17-18,21H,4-8,11-16H2,1-3H3,(H2,27,33)(H,28,29,32).
What are the key properties of 1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?
1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea has a molecular weight of 517.70 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea is sourced from PubChem (CID 66817836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).