2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C24H36N4O4S — CID 66818132

IUPAC2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1ccc(NCCO)cc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C24H36N4O4S/c1-18-7-8-21(25-12-15-29)17-20(18)9-16-33(31,32)28-13-10-24(11-14-28)23(30)26-22(27-24)19-5-3-2-4-6-19/h7-8,17,19,25,29H,2-6,9-16H2,1H3,(H,26,27,30)
InChIKeyKUWJJOPJTJLOLZ-UHFFFAOYSA-N
MW476.64 g/mol
LogP2.21
Rot. Bonds8

About 2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66818132) has the molecular formula C24H36N4O4S and a molecular weight of 476.64 g/mol. Its IUPAC name is 2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66818132
Molecular FormulaC24H36N4O4S
Molecular Weight476.64 g/mol
Exact Mass476.25
IUPAC Name2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1ccc(NCCO)cc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C24H36N4O4S/c1-18-7-8-21(25-12-15-29)17-20(18)9-16-33(31,32)28-13-10-24(11-14-28)23(30)26-22(27-24)19-5-3-2-4-6-19/h7-8,17,19,25,29H,2-6,9-16H2,1H3,(H,26,27,30)
InChIKeyKUWJJOPJTJLOLZ-UHFFFAOYSA-N
XLogP2.21
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66818132) is 2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1ccc(NCCO)cc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.
What is the InChIKey of 2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is KUWJJOPJTJLOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4S/c1-18-7-8-21(25-12-15-29)17-20(18)9-16-33(31,32)28-13-10-24(11-14-28)23(30)26-22(27-24)19-5-3-2-4-6-19/h7-8,17,19,25,29H,2-6,9-16H2,1H3,(H,26,27,30).
What are the key properties of 2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 476.64 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66818132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).