N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide

C27H32FN3O4S — CID 69320336

IUPACN-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide
SMILESCC(C)(C)c1ccc(C=CC(=O)N2CCC3(CC2)CC(c2ccc(F)c(NS(C)(=O)=O)c2)=NO3)cc1
InChIInChI=1S/C27H32FN3O4S/c1-26(2,3)21-9-5-19(6-10-21)7-12-25(32)31-15-13-27(14-16-31)18-24(29-35-27)20-8-11-22(28)23(17-20)30-36(4,33)34/h5-12,17,30H,13-16,18H2,1-4H3
InChIKeyDBDLJPWRINYLDV-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.69
Rot. Bonds5

About N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide

N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide (PubChem CID 69320336) has the molecular formula C27H32FN3O4S and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide
PubChem CID69320336
Molecular FormulaC27H32FN3O4S
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC NameN-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide
SMILESCC(C)(C)c1ccc(C=CC(=O)N2CCC3(CC2)CC(c2ccc(F)c(NS(C)(=O)=O)c2)=NO3)cc1
InChIInChI=1S/C27H32FN3O4S/c1-26(2,3)21-9-5-19(6-10-21)7-12-25(32)31-15-13-27(14-16-31)18-24(29-35-27)20-8-11-22(28)23(17-20)30-36(4,33)34/h5-12,17,30H,13-16,18H2,1-4H3
InChIKeyDBDLJPWRINYLDV-UHFFFAOYSA-N
XLogP4.69
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide with MolForge

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Related Compounds

CID 69278774
CID 69278774
CID 69279328
CID 69279328
CID 69279361
CID 69279361
CID 69299053
CID 69299053
CID 69299054
CID 69299054
CID 69320335
CID 69320335
CID 91295031
CID 91295031
CID 117651972
CID 117651972
CID 117651977
CID 117651977

Frequently Asked Questions

What is the IUPAC name of N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide (CID 69320336) is N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide is CC(C)(C)c1ccc(C=CC(=O)N2CCC3(CC2)CC(c2ccc(F)c(NS(C)(=O)=O)c2)=NO3)cc1.
What is the InChIKey of N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is DBDLJPWRINYLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4S/c1-26(2,3)21-9-5-19(6-10-21)7-12-25(32)31-15-13-27(14-16-31)18-24(29-35-27)20-8-11-22(28)23(17-20)30-36(4,33)34/h5-12,17,30H,13-16,18H2,1-4H3.
What are the key properties of N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide?
N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 513.64 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 69320336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).