(2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

C19H21FN2O4S — CID 98778353

IUPAC(2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@H]3C(=O)NCc3ccco3)C2)cc1F
InChIInChI=1S/C19H21FN2O4S/c1-13-4-5-15(9-17(13)20)27(24,25)22-7-6-19(12-22)10-16(19)18(23)21-11-14-3-2-8-26-14/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,21,23)/t16-,19+/m0/s1
InChIKeyXIPJRCQPVPHDSK-QFBILLFUSA-N
MW392.45 g/mol
LogP2.44
Rot. Bonds5

About (2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

(2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 98778353) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is (2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID98778353
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name(2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@H]3C(=O)NCc3ccco3)C2)cc1F
InChIInChI=1S/C19H21FN2O4S/c1-13-4-5-15(9-17(13)20)27(24,25)22-7-6-19(12-22)10-16(19)18(23)21-11-14-3-2-8-26-14/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,21,23)/t16-,19+/m0/s1
InChIKeyXIPJRCQPVPHDSK-QFBILLFUSA-N
XLogP2.44
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492714
(2S,3R)-N-(furan-2-ylmethyl)-5-propylsulfonyl-5-azaspiro[2.4]heptane-2-carboxamide
CID 97396681
(2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 98778370
N-(furan-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 134072540
(2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492643
(2S,3R)-5-N-(3-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492854
(2R,3S)-5-N-(3-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492855
5-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 53281766
N-(furan-2-ylmethyl)-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003913
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 3162871
(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492949
(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 93059335

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (CID 98778353) is (2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@H]3C(=O)NCc3ccco3)C2)cc1F.
What is the InChIKey of (2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is XIPJRCQPVPHDSK-QFBILLFUSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c1-13-4-5-15(9-17(13)20)27(24,25)22-7-6-19(12-22)10-16(19)18(23)21-11-14-3-2-8-26-14/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,21,23)/t16-,19+/m0/s1.
What are the key properties of (2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
(2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 392.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 98778353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).