(5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine

C20H24FNO4S — CID 99776746

IUPAC(5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
SMILESCc1cc(F)ccc1-c1ccc(CN[C@@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)o1
InChIInChI=1S/C20H24FNO4S/c1-14-10-15(21)2-4-18(14)19-5-3-17(26-19)12-22-16-6-8-25-20(11-16)7-9-27(23,24)13-20/h2-5,10,16,22H,6-9,11-13H2,1H3/t16-,20+/m1/s1
InChIKeyQQPPIMSBYKVLIV-UZLBHIALSA-N
MW393.48 g/mol
LogP3.22
Rot. Bonds4

About (5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine

(5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine (PubChem CID 99776746) has the molecular formula C20H24FNO4S and a molecular weight of 393.48 g/mol. Its IUPAC name is (5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
PubChem CID99776746
Molecular FormulaC20H24FNO4S
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC Name(5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
SMILESCc1cc(F)ccc1-c1ccc(CN[C@@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)o1
InChIInChI=1S/C20H24FNO4S/c1-14-10-15(21)2-4-18(14)19-5-3-17(26-19)12-22-16-6-8-25-20(11-16)7-9-27(23,24)13-20/h2-5,10,16,22H,6-9,11-13H2,1H3/t16-,20+/m1/s1
InChIKeyQQPPIMSBYKVLIV-UZLBHIALSA-N
XLogP3.22
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine with MolForge

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Related Compounds

N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-fluoro-N-(furan-2-ylmethyl)benzamide
CID 2989383
5-{[(2-methylbenzyl)sulfonyl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-2-furamide
CID 3242867
N-Cyclopentyl-5-{[(2-methylphenyl)methanesulfonyl]methyl}furan-2-carboxamide
CID 4428708
N-cyclohexyl-5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
CID 4428710
N-(4-((furan-2-ylmethyl)amino)-1,1-dioxidotetrahydrothiophen-3-yl)benzamide
CID 654224
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 2990308
N-(3-Ethoxypropyl)-5-{[(2-fluorophenyl)methanesulfonyl]methyl}furan-2-carboxamide
CID 5049847
3-[(2-fluorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)propanamide
CID 5177073
N-[(5-ethylfuran-2-yl)methyl]-4-(4-fluorophenyl)oxan-4-amine
CID 71918528
N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 2985949
5-[(2-methylphenyl)methylsulfonylmethyl]-N-propan-2-ylfuran-2-carboxamide
CID 3419683
N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfonyl]propanamide
CID 3574505

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
The IUPAC name of (5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine (CID 99776746) is (5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for (5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine is Cc1cc(F)ccc1-c1ccc(CN[C@@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)o1.
What is the InChIKey of (5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
The InChIKey is QQPPIMSBYKVLIV-UZLBHIALSA-N. The full InChI is InChI=1S/C20H24FNO4S/c1-14-10-15(21)2-4-18(14)19-5-3-17(26-19)12-22-16-6-8-25-20(11-16)7-9-27(23,24)13-20/h2-5,10,16,22H,6-9,11-13H2,1H3/t16-,20+/m1/s1.
What are the key properties of (5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
(5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine has a molecular weight of 393.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 99776746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).