N-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide

C27H32FN3O4S — CID 69278774

IUPACN-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCC3(CC2)CC(c2ccc(C4CCCCC4)cc2)=NO3)cc1F
InChIInChI=1S/C27H32FN3O4S/c1-36(33,34)30-24-12-11-22(17-23(24)28)26(32)31-15-13-27(14-16-31)18-25(29-35-27)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-12,17,19,30H,2-6,13-16,18H2,1H3
InChIKeyWCLQXKSFRLTJMH-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.04
Rot. Bonds5

About N-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide

N-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide (PubChem CID 69278774) has the molecular formula C27H32FN3O4S and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide
PubChem CID69278774
Molecular FormulaC27H32FN3O4S
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC NameN-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCC3(CC2)CC(c2ccc(C4CCCCC4)cc2)=NO3)cc1F
InChIInChI=1S/C27H32FN3O4S/c1-36(33,34)30-24-12-11-22(17-23(24)28)26(32)31-15-13-27(14-16-31)18-25(29-35-27)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-12,17,19,30H,2-6,13-16,18H2,1H3
InChIKeyWCLQXKSFRLTJMH-UHFFFAOYSA-N
XLogP5.04
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide (CID 69278774) is N-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(=O)N2CCC3(CC2)CC(c2ccc(C4CCCCC4)cc2)=NO3)cc1F.
What is the InChIKey of N-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is WCLQXKSFRLTJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4S/c1-36(33,34)30-24-12-11-22(17-23(24)28)26(32)31-15-13-27(14-16-31)18-25(29-35-27)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-12,17,19,30H,2-6,13-16,18H2,1H3.
What are the key properties of N-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide?
N-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 513.64 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-cyclohexylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 69278774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).