4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide

C26H39N5O5S2 — CID 66817965

IUPAC4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCN(C)C)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C26H39N5O5S2/c1-20-19-23(38(35,36)27-14-17-30(2)3)10-9-21(20)11-18-37(33,34)31-15-12-26(13-16-31)25(32)28-24(29-26)22-7-5-4-6-8-22/h9-11,18-19,22,27H,4-8,12-17H2,1-3H3,(H,28,29,32)/b18-11+
InChIKeyAQUQZSYFAPOOOR-WOJGMQOQSA-N
MW565.76 g/mol
LogP2.08
Rot. Bonds9

About 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide

4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide (PubChem CID 66817965) has the molecular formula C26H39N5O5S2 and a molecular weight of 565.76 g/mol. Its IUPAC name is 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide
PubChem CID66817965
Molecular FormulaC26H39N5O5S2
Molecular Weight565.76 g/mol
Exact Mass565.24
IUPAC Name4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCN(C)C)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C26H39N5O5S2/c1-20-19-23(38(35,36)27-14-17-30(2)3)10-9-21(20)11-18-37(33,34)31-15-12-26(13-16-31)25(32)28-24(29-26)22-7-5-4-6-8-22/h9-11,18-19,22,27H,4-8,12-17H2,1-3H3,(H,28,29,32)/b18-11+
InChIKeyAQUQZSYFAPOOOR-WOJGMQOQSA-N
XLogP2.08
TPSA128.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.76
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide (CID 66817965) is 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCN(C)C)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.
What is the InChIKey of 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide?
The InChIKey is AQUQZSYFAPOOOR-WOJGMQOQSA-N. The full InChI is InChI=1S/C26H39N5O5S2/c1-20-19-23(38(35,36)27-14-17-30(2)3)10-9-21(20)11-18-37(33,34)31-15-12-26(13-16-31)25(32)28-24(29-26)22-7-5-4-6-8-22/h9-11,18-19,22,27H,4-8,12-17H2,1-3H3,(H,28,29,32)/b18-11+.
What are the key properties of 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide?
4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide has a molecular weight of 565.76 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N-[2-(dimethylamino)ethyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 66817965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).