N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

C16H23F3N2O6S — CID 127023124

IUPACN-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@@H]3COC[C@H](NS(C)(=O)=O)[C@@H]3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O4S.C2HF3O2/c1-10-3-4-12(20-10)6-16-5-11-8-19-9-14(13(11)7-16)15-21(2,17)18;3-2(4,5)1(6)7/h3-4,11,13-15H,5-9H2,1-2H3;(H,6,7)/t11-,13-,14+;/m1./s1
InChIKeyPTHPWDDAIMIJAW-DSNOOMGLSA-N
MW428.43 g/mol
LogP1.22
Rot. Bonds4

About N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 127023124) has the molecular formula C16H23F3N2O6S and a molecular weight of 428.43 g/mol. Its IUPAC name is N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID127023124
Molecular FormulaC16H23F3N2O6S
Molecular Weight428.43 g/mol
Exact Mass428.12
IUPAC NameN-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@@H]3COC[C@H](NS(C)(=O)=O)[C@@H]3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O4S.C2HF3O2/c1-10-3-4-12(20-10)6-16-5-11-8-19-9-14(13(11)7-16)15-21(2,17)18;3-2(4,5)1(6)7/h3-4,11,13-15H,5-9H2,1-2H3;(H,6,7)/t11-,13-,14+;/m1./s1
InChIKeyPTHPWDDAIMIJAW-DSNOOMGLSA-N
XLogP1.22
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 127023124) is N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C[C@@H]3COC[C@H](NS(C)(=O)=O)[C@@H]3C2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is PTHPWDDAIMIJAW-DSNOOMGLSA-N. The full InChI is InChI=1S/C14H22N2O4S.C2HF3O2/c1-10-3-4-12(20-10)6-16-5-11-8-19-9-14(13(11)7-16)15-21(2,17)18;3-2(4,5)1(6)7/h3-4,11,13-15H,5-9H2,1-2H3;(H,6,7)/t11-,13-,14+;/m1./s1.
What are the key properties of N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 428.43 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).