(3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C16H22N2O4S — CID 97461435

IUPAC(3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C16H22N2O4S/c1-11-3-5-12(6-4-11)23(20,21)18-10-9-14-13(18)7-8-15(22-14)16(19)17-2/h3-6,13-15H,7-10H2,1-2H3,(H,17,19)/t13-,14-,15+/m1/s1
InChIKeyMFEUFPDRTREXHI-KFWWJZLASA-N
MW338.43 g/mol
LogP1.05
Rot. Bonds3

About (3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97461435) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97461435
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C16H22N2O4S/c1-11-3-5-12(6-4-11)23(20,21)18-10-9-14-13(18)7-8-15(22-14)16(19)17-2/h3-6,13-15H,7-10H2,1-2H3,(H,17,19)/t13-,14-,15+/m1/s1
InChIKeyMFEUFPDRTREXHI-KFWWJZLASA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Related Compounds

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CID 754867
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CID 13108226
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
(3aR,5R,7aR)-1-N,1-N,5-N-trimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,5-dicarboxamide
CID 97461724
(3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 98811031
4-(4-fluorophenyl)sulfonyl-3-N-methyl-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084972
(3aS,5S,7aS)-N-(furan-2-ylmethyl)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124783956
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
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(3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 162402882

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97461435) is (3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of (3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is MFEUFPDRTREXHI-KFWWJZLASA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11-3-5-12(6-4-11)23(20,21)18-10-9-14-13(18)7-8-15(22-14)16(19)17-2/h3-6,13-15H,7-10H2,1-2H3,(H,17,19)/t13-,14-,15+/m1/s1.
What are the key properties of (3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97461435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).