(3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide

C16H22N2O4S — CID 97362779

IUPAC(3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
SMILESCNC(=O)[C@@]12CCO[C@@H]1CCN(S(=O)(=O)c1cccc(C)c1)C2
InChIInChI=1S/C16H22N2O4S/c1-12-4-3-5-13(10-12)23(20,21)18-8-6-14-16(11-18,7-9-22-14)15(19)17-2/h3-5,10,14H,6-9,11H2,1-2H3,(H,17,19)/t14-,16-/m1/s1
InChIKeyXTGWQRBUIIVUOE-GDBMZVCRSA-N
MW338.43 g/mol
LogP0.91
Rot. Bonds3

About (3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide

(3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide (PubChem CID 97362779) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide.

Molecular Properties

Compound Name(3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
PubChem CID97362779
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
SMILESCNC(=O)[C@@]12CCO[C@@H]1CCN(S(=O)(=O)c1cccc(C)c1)C2
InChIInChI=1S/C16H22N2O4S/c1-12-4-3-5-13(10-12)23(20,21)18-8-6-14-16(11-18,7-9-22-14)15(19)17-2/h3-5,10,14H,6-9,11H2,1-2H3,(H,17,19)/t14-,16-/m1/s1
InChIKeyXTGWQRBUIIVUOE-GDBMZVCRSA-N
XLogP0.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
(3R)-3-methyl-N-[(2-methylphenyl)methyl]-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 95088204
N-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 110350939
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135105405
methyl 2-[4-(3-methylphenyl)sulfonylmorpholin-2-yl]acetate
CID 79764305

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
The IUPAC name of (3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide (CID 97362779) is (3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide.
What is the SMILES notation for (3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
The canonical SMILES for (3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide is CNC(=O)[C@@]12CCO[C@@H]1CCN(S(=O)(=O)c1cccc(C)c1)C2.
What is the InChIKey of (3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
The InChIKey is XTGWQRBUIIVUOE-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12-4-3-5-13(10-12)23(20,21)18-8-6-14-16(11-18,7-9-22-14)15(19)17-2/h3-5,10,14H,6-9,11H2,1-2H3,(H,17,19)/t14-,16-/m1/s1.
What are the key properties of (3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
(3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-methyl-5-(3-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide is sourced from PubChem (CID 97362779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).