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

C27H32FN3O4S — CID 69320335

IUPACN-[5-[8-[(E)-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=C/C(=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/b12-7+
InChIKeyDBDLJPWRINYLDV-KPKJPENVSA-N
MW513.64 g/mol
LogP4.69
Rot. Bonds5

About N-[5-[8-[(E)-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-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide (PubChem CID 69320335) has the molecular formula C27H32FN3O4S and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[5-[8-[(E)-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-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide
PubChem CID69320335
Molecular FormulaC27H32FN3O4S
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC NameN-[5-[8-[(E)-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=C/C(=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/b12-7+
InChIKeyDBDLJPWRINYLDV-KPKJPENVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-[(E)-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-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]-2-fluorophenyl]methanesulfonamide (CID 69320335) is N-[5-[8-[(E)-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-[(E)-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-[(E)-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=C/C(=O)N2CCC3(CC2)CC(c2ccc(F)c(NS(C)(=O)=O)c2)=NO3)cc1.
What is the InChIKey of N-[5-[8-[(E)-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-KPKJPENVSA-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/b12-7+.
What are the key properties of N-[5-[8-[(E)-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-[(E)-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-[(E)-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 69320335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).