(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide

C21H23FN2O3S — CID 97492949

IUPAC(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CC[C@]3(C[C@@H]3C(=O)Nc3cccc(F)c3)C2)cc1
InChIInChI=1S/C21H23FN2O3S/c1-2-15-6-8-18(9-7-15)28(26,27)24-11-10-21(14-24)13-19(21)20(25)23-17-5-3-4-16(22)12-17/h3-9,12,19H,2,10-11,13-14H2,1H3,(H,23,25)/t19-,21+/m1/s1
InChIKeyQZQJKKDRPXXYTJ-CTNGQTDRSA-N
MW402.49 g/mol
LogP3.43
Rot. Bonds5

About (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide

(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 97492949) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID97492949
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CC[C@]3(C[C@@H]3C(=O)Nc3cccc(F)c3)C2)cc1
InChIInChI=1S/C21H23FN2O3S/c1-2-15-6-8-18(9-7-15)28(26,27)24-11-10-21(14-24)13-19(21)20(25)23-17-5-3-4-16(22)12-17/h3-9,12,19H,2,10-11,13-14H2,1H3,(H,23,25)/t19-,21+/m1/s1
InChIKeyQZQJKKDRPXXYTJ-CTNGQTDRSA-N
XLogP3.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493444
2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid
CID 131663328
2-N-(3-fluorophenyl)-5-N-[(3-fluorophenyl)methyl]-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 131646523
(2R,3R)-N-(3-fluorophenyl)-5-(3-phenylpropanoyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97396709
(2S,3R)-5-benzoyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492920
(2S,3S)-5-benzoyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492919
2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 155853980
(2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 98778370
(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493093
N-(4-ethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1327593
N-(3-chlorophenyl)-6-sulfamoyl-6-azaspiro[2.5]octane-2-carboxamide
CID 164741270
7-(benzenesulfonyl)-N-(3-fluorophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 3233457

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide (CID 97492949) is (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide is CCc1ccc(S(=O)(=O)N2CC[C@]3(C[C@@H]3C(=O)Nc3cccc(F)c3)C2)cc1.
What is the InChIKey of (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is QZQJKKDRPXXYTJ-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-2-15-6-8-18(9-7-15)28(26,27)24-11-10-21(14-24)13-19(21)20(25)23-17-5-3-4-16(22)12-17/h3-9,12,19H,2,10-11,13-14H2,1H3,(H,23,25)/t19-,21+/m1/s1.
What are the key properties of (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide?
(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 97492949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).