N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide

C17H26N2O3S — CID 97461785

IUPACN-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1OC[C@H]2CN(CCc3ccccc3)CC[C@H]21
InChIInChI=1S/C17H26N2O3S/c1-23(20,21)18-11-17-16-8-10-19(12-15(16)13-22-17)9-7-14-5-3-2-4-6-14/h2-6,15-18H,7-13H2,1H3/t15-,16-,17-/m1/s1
InChIKeyDPTHGTHPDFFZOG-BRWVUGGUSA-N
MW338.47 g/mol
LogP1.12
Rot. Bonds6

About N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide

N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide (PubChem CID 97461785) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
PubChem CID97461785
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1OC[C@H]2CN(CCc3ccccc3)CC[C@H]21
InChIInChI=1S/C17H26N2O3S/c1-23(20,21)18-11-17-16-8-10-19(12-15(16)13-22-17)9-7-14-5-3-2-4-6-14/h2-6,15-18H,7-13H2,1H3/t15-,16-,17-/m1/s1
InChIKeyDPTHGTHPDFFZOG-BRWVUGGUSA-N
XLogP1.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide (CID 97461785) is N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1OC[C@H]2CN(CCc3ccccc3)CC[C@H]21.
What is the InChIKey of N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide?
The InChIKey is DPTHGTHPDFFZOG-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-23(20,21)18-11-17-16-8-10-19(12-15(16)13-22-17)9-7-14-5-3-2-4-6-14/h2-6,15-18H,7-13H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide?
N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide has a molecular weight of 338.47 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide is sourced from PubChem (CID 97461785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).