(3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C16H19FN2O6S — CID 120627439

IUPAC(3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(F)cc1C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H19FN2O6S/c1-26(23,24)18-13-3-2-11(17)6-12(13)14(20)19-7-10-8-25-5-4-16(10,9-19)15(21)22/h2-3,6,10,18H,4-5,7-9H2,1H3,(H,21,22)/t10-,16+/m0/s1
InChIKeyZBEBDLLTLUMKFI-MGPLVRAMSA-N
MW386.40 g/mol
LogP0.76
Rot. Bonds4

About (3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627439) has the molecular formula C16H19FN2O6S and a molecular weight of 386.40 g/mol. Its IUPAC name is (3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627439
Molecular FormulaC16H19FN2O6S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name(3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(F)cc1C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H19FN2O6S/c1-26(23,24)18-13-3-2-11(17)6-12(13)14(20)19-7-10-8-25-5-4-16(10,9-19)15(21)22/h2-3,6,10,18H,4-5,7-9H2,1H3,(H,21,22)/t10-,16+/m0/s1
InChIKeyZBEBDLLTLUMKFI-MGPLVRAMSA-N
XLogP0.76
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-(2-bromo-5-fluorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626871
(3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627968
(3aS,7aS)-2-(5-fluoro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628557
(3aR,7aR)-2-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342174
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(3aS,7aS)-2-[3-(4-fluorophenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628090
(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627247
(3aR,7aR)-2-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137344059
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide
CID 120658943
(3aS,7aS)-2-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626717
(3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626671

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627439) is (3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CS(=O)(=O)Nc1ccc(F)cc1C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is ZBEBDLLTLUMKFI-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H19FN2O6S/c1-26(23,24)18-13-3-2-11(17)6-12(13)14(20)19-7-10-8-25-5-4-16(10,9-19)15(21)22/h2-3,6,10,18H,4-5,7-9H2,1H3,(H,21,22)/t10-,16+/m0/s1.
What are the key properties of (3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 386.40 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).