(5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

C21H22FN3O5S — CID 97491791

IUPAC(5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC[C@]3(CC(C(=O)NCc4ccc(F)cc4)=NO3)C2)cc1
InChIInChI=1S/C21H22FN3O5S/c1-29-17-6-8-18(9-7-17)31(27,28)25-11-10-21(14-25)12-19(24-30-21)20(26)23-13-15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3,(H,23,26)/t21-/m0/s1
InChIKeyFJFTYBGBYZLSNR-NRFANRHFSA-N
MW447.49 g/mol
LogP2.06
Rot. Bonds6

About (5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

(5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 97491791) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is (5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
PubChem CID97491791
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name(5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC[C@]3(CC(C(=O)NCc4ccc(F)cc4)=NO3)C2)cc1
InChIInChI=1S/C21H22FN3O5S/c1-29-17-6-8-18(9-7-17)31(27,28)25-11-10-21(14-25)12-19(24-30-21)20(26)23-13-15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3,(H,23,26)/t21-/m0/s1
InChIKeyFJFTYBGBYZLSNR-NRFANRHFSA-N
XLogP2.06
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491251
1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999342
7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131643069
(5R)-7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491692
N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155826788
N-(4-methoxyphenyl)-9-(4-methylphenyl)sulfonyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131648680
(5R)-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491230
(5R)-7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491608
(5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491798
(5R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491774
9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134079578
(5S)-N-[(4-fluorophenyl)methyl]-7-(pyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491786

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The IUPAC name of (5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 97491791) is (5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.
What is the SMILES notation for (5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The canonical SMILES for (5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is COc1ccc(S(=O)(=O)N2CC[C@]3(CC(C(=O)NCc4ccc(F)cc4)=NO3)C2)cc1.
What is the InChIKey of (5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The InChIKey is FJFTYBGBYZLSNR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-29-17-6-8-18(9-7-17)31(27,28)25-11-10-21(14-25)12-19(24-30-21)20(26)23-13-15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
(5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 97491791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).