6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide

C21H24FN3O5S — CID 57392800

IUPAC6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2CCOC23CCN(C(=O)Nc2ccccc2)CC3F)c1
InChIInChI=1S/C21H24FN3O5S/c1-29-17-8-5-9-18(14-17)31(27,28)25-12-13-30-21(25)10-11-24(15-19(21)22)20(26)23-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15H2,1H3,(H,23,26)
InChIKeyFIUPMMAMNDLSNH-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.69
Rot. Bonds4

About 6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide

6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 57392800) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is 6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID57392800
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2CCOC23CCN(C(=O)Nc2ccccc2)CC3F)c1
InChIInChI=1S/C21H24FN3O5S/c1-29-17-8-5-9-18(14-17)31(27,28)25-12-13-30-21(25)10-11-24(15-19(21)22)20(26)23-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15H2,1H3,(H,23,26)
InChIKeyFIUPMMAMNDLSNH-UHFFFAOYSA-N
XLogP2.69
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 57392800) is 6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide is COc1cccc(S(=O)(=O)N2CCOC23CCN(C(=O)Nc2ccccc2)CC3F)c1.
What is the InChIKey of 6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is FIUPMMAMNDLSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-29-17-8-5-9-18(14-17)31(27,28)25-12-13-30-21(25)10-11-24(15-19(21)22)20(26)23-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15H2,1H3,(H,23,26).
What are the key properties of 6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide?
6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(3-methoxyphenyl)sulfonyl-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 57392800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).