2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C27H36N4O6S2 — CID 77171926

IUPAC2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCS(=O)(=O)CC2)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C27H36N4O6S2/c1-20-19-23(25(32)30-14-17-38(34,35)18-15-30)8-7-21(20)9-16-39(36,37)31-12-10-27(11-13-31)26(33)28-24(29-27)22-5-3-2-4-6-22/h7-9,16,19,22H,2-6,10-15,17-18H2,1H3,(H,28,29,33)
InChIKeyLKXYKUJBDXFCJS-UHFFFAOYSA-N
MW576.74 g/mol
LogP2.11
Rot. Bonds5

About 2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 77171926) has the molecular formula C27H36N4O6S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID77171926
Molecular FormulaC27H36N4O6S2
Molecular Weight576.74 g/mol
Exact Mass576.21
IUPAC Name2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCS(=O)(=O)CC2)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C27H36N4O6S2/c1-20-19-23(25(32)30-14-17-38(34,35)18-15-30)8-7-21(20)9-16-39(36,37)31-12-10-27(11-13-31)26(33)28-24(29-27)22-5-3-2-4-6-22/h7-9,16,19,22H,2-6,10-15,17-18H2,1H3,(H,28,29,33)
InChIKeyLKXYKUJBDXFCJS-UHFFFAOYSA-N
XLogP2.11
TPSA133.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 77171926) is 2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCS(=O)(=O)CC2)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.
What is the InChIKey of 2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is LKXYKUJBDXFCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6S2/c1-20-19-23(25(32)30-14-17-38(34,35)18-15-30)8-7-21(20)9-16-39(36,37)31-12-10-27(11-13-31)26(33)28-24(29-27)22-5-3-2-4-6-22/h7-9,16,19,22H,2-6,10-15,17-18H2,1H3,(H,28,29,33).
What are the key properties of 2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 576.74 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 77171926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).