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

C13H22N4O3S — CID 97460239

IUPACN-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide
SMILESCn1ccnc1CN1C[C@@H]2COC[C@H](NS(C)(=O)=O)[C@@H]2C1
InChIInChI=1S/C13H22N4O3S/c1-16-4-3-14-13(16)7-17-5-10-8-20-9-12(11(10)6-17)15-21(2,18)19/h3-4,10-12,15H,5-9H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyJQSAKVSOZKPWLT-UTUOFQBUSA-N
MW314.41 g/mol
LogP-0.58
Rot. Bonds4

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

N-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide (PubChem CID 97460239) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide
PubChem CID97460239
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC NameN-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide
SMILESCn1ccnc1CN1C[C@@H]2COC[C@H](NS(C)(=O)=O)[C@@H]2C1
InChIInChI=1S/C13H22N4O3S/c1-16-4-3-14-13(16)7-17-5-10-8-20-9-12(11(10)6-17)15-21(2,18)19/h3-4,10-12,15H,5-9H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyJQSAKVSOZKPWLT-UTUOFQBUSA-N
XLogP-0.58
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide?
The IUPAC name of N-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide (CID 97460239) is N-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide.
What is the SMILES notation for N-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide?
The canonical SMILES for N-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide is Cn1ccnc1CN1C[C@@H]2COC[C@H](NS(C)(=O)=O)[C@@H]2C1.
What is the InChIKey of N-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide?
The InChIKey is JQSAKVSOZKPWLT-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-16-4-3-14-13(16)7-17-5-10-8-20-9-12(11(10)6-17)15-21(2,18)19/h3-4,10-12,15H,5-9H2,1-2H3/t10-,11-,12+/m1/s1.
What are the key properties of N-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide?
N-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide has a molecular weight of 314.41 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide is sourced from PubChem (CID 97460239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).