N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

C15H21F3N2O5S2 — CID 155827616

IUPACN-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@@H]1CN(Cc2ccsc2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O3S2.C2HF3O2/c1-20(16,17)14-11-8-15(7-10-4-6-19-9-10)12-3-2-5-18-13(11)12;3-2(4,5)1(6)7/h4,6,9,11-14H,2-3,5,7-8H2,1H3;(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyJRYGRBGQIHDMBA-NLPVPVDASA-N
MW430.47 g/mol
LogP1.66
Rot. Bonds4

About N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155827616) has the molecular formula C15H21F3N2O5S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155827616
Molecular FormulaC15H21F3N2O5S2
Molecular Weight430.47 g/mol
Exact Mass430.08
IUPAC NameN-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@@H]1CN(Cc2ccsc2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O3S2.C2HF3O2/c1-20(16,17)14-11-8-15(7-10-4-6-19-9-10)12-3-2-5-18-13(11)12;3-2(4,5)1(6)7/h4,6,9,11-14H,2-3,5,7-8H2,1H3;(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyJRYGRBGQIHDMBA-NLPVPVDASA-N
XLogP1.66
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155827616) is N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N[C@@H]1CN(Cc2ccsc2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is JRYGRBGQIHDMBA-NLPVPVDASA-N. The full InChI is InChI=1S/C13H20N2O3S2.C2HF3O2/c1-20(16,17)14-11-8-15(7-10-4-6-19-9-10)12-3-2-5-18-13(11)12;3-2(4,5)1(6)7/h4,6,9,11-14H,2-3,5,7-8H2,1H3;(H,6,7)/t11-,12-,13-;/m1./s1.
What are the key properties of N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).