(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide

C16H19NO6S — CID 72697102

IUPAC(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide
SMILESCC1=C(C(N)=O)[C@@H]2[C@H](O1)O[C@H](CO)[C@H]2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO6S/c1-8-3-5-10(6-4-8)24(20,21)14-11(7-18)23-16-13(14)12(15(17)19)9(2)22-16/h3-6,11,13-14,16,18H,7H2,1-2H3,(H2,17,19)/t11-,13+,14-,16-/m1/s1
InChIKeyCCLJKBKYHNCDNY-UZMCECQYSA-N
MW353.40 g/mol
LogP0.26
Rot. Bonds4

About (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide

(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide (PubChem CID 72697102) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide.

Molecular Properties

Compound Name(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide
PubChem CID72697102
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide
SMILESCC1=C(C(N)=O)[C@@H]2[C@H](O1)O[C@H](CO)[C@H]2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO6S/c1-8-3-5-10(6-4-8)24(20,21)14-11(7-18)23-16-13(14)12(15(17)19)9(2)22-16/h3-6,11,13-14,16,18H,7H2,1-2H3,(H2,17,19)/t11-,13+,14-,16-/m1/s1
InChIKeyCCLJKBKYHNCDNY-UZMCECQYSA-N
XLogP0.26
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide with MolForge

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Related Compounds

(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide
CID 72696681
(1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
CID 72697236
(2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide
CID 72696820
1-[(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
CID 72696959
methyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72697098
ethyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72697099
(1S,2R,3aS,8bR)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-8-one
CID 72697104

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide?
The IUPAC name of (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide (CID 72697102) is (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide.
What is the SMILES notation for (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide?
The canonical SMILES for (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide is CC1=C(C(N)=O)[C@@H]2[C@H](O1)O[C@H](CO)[C@H]2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide?
The InChIKey is CCLJKBKYHNCDNY-UZMCECQYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-8-3-5-10(6-4-8)24(20,21)14-11(7-18)23-16-13(14)12(15(17)19)9(2)22-16/h3-6,11,13-14,16,18H,7H2,1-2H3,(H2,17,19)/t11-,13+,14-,16-/m1/s1.
What are the key properties of (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide?
(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide is sourced from PubChem (CID 72697102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).