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

C18H25F3N2O5S — CID 155836433

IUPACN-[(3aR,7R,7aS)-2-[(4-methylphenyl)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)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-12-3-5-13(6-4-12)7-18-8-14-10-21-11-16(15(14)9-18)17-22(2,19)20;3-2(4,5)1(6)7/h3-6,14-17H,7-11H2,1-2H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyQRGGIPYGNOQFFU-IFKKJYDISA-N
MW438.47 g/mol
LogP1.62
Rot. Bonds4

About N-[(3aR,7R,7aS)-2-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155836433) has the molecular formula C18H25F3N2O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[(3aR,7R,7aS)-2-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155836433
Molecular FormulaC18H25F3N2O5S
Molecular Weight438.47 g/mol
Exact Mass438.14
IUPAC NameN-[(3aR,7R,7aS)-2-[(4-methylphenyl)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)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-12-3-5-13(6-4-12)7-18-8-14-10-21-11-16(15(14)9-18)17-22(2,19)20;3-2(4,5)1(6)7/h3-6,14-17H,7-11H2,1-2H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyQRGGIPYGNOQFFU-IFKKJYDISA-N
XLogP1.62
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,7R,7aS)-2-[(4-methylphenyl)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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Related Compounds

N-[[(3S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022434
N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022605
N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022796
N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022962
N-[[(3S,3aR,7aR)-5-[(4-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826419
N-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830004
N-[(5R,9R)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830011
N-[[(1S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155831027
N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155833668
N-[(5R,9S)-2-[(2,5-dimethylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155833851
N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155834459
N-[(5R,9R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155835379

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7R,7aS)-2-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155836433) is N-[(3aR,7R,7aS)-2-[(4-methylphenyl)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-[(4-methylphenyl)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-[(4-methylphenyl)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)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,7R,7aS)-2-[(4-methylphenyl)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 QRGGIPYGNOQFFU-IFKKJYDISA-N. The full InChI is InChI=1S/C16H24N2O3S.C2HF3O2/c1-12-3-5-13(6-4-12)7-18-8-14-10-21-11-16(15(14)9-18)17-22(2,19)20;3-2(4,5)1(6)7/h3-6,14-17H,7-11H2,1-2H3;(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of N-[(3aR,7R,7aS)-2-[(4-methylphenyl)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-[(4-methylphenyl)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 438.47 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7R,7aS)-2-[(4-methylphenyl)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 155836433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).