N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride

C14H24ClN3O4S — CID 172910217

IUPACN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NS(=O)(=O)c1c(C)noc1C.Cl
InChIInChI=1S/C14H23N3O4S.ClH/c1-8-14(9(2)21-16-8)22(18,19)17-12-4-10-6-15-7-11(10)5-13(12)20-3;/h10-13,15,17H,4-7H2,1-3H3;1H/t10-,11+,12-,13-;/m0./s1
InChIKeyLUTFHWMZTKDKSI-BYVSKJIISA-N
MW365.88 g/mol
LogP1.00
Rot. Bonds4

About N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride

N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride (PubChem CID 172910217) has the molecular formula C14H24ClN3O4S and a molecular weight of 365.88 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride
PubChem CID172910217
Molecular FormulaC14H24ClN3O4S
Molecular Weight365.88 g/mol
Exact Mass365.12
IUPAC NameN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NS(=O)(=O)c1c(C)noc1C.Cl
InChIInChI=1S/C14H23N3O4S.ClH/c1-8-14(9(2)21-16-8)22(18,19)17-12-4-10-6-15-7-11(10)5-13(12)20-3;/h10-13,15,17H,4-7H2,1-3H3;1H/t10-,11+,12-,13-;/m0./s1
InChIKeyLUTFHWMZTKDKSI-BYVSKJIISA-N
XLogP1.00
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride with MolForge

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Related Compounds

N-[2,3-dihydroxy-4-(methoxymethyl)cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 162872561
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride
CID 172912664
3,5-dimethyl-N-(3-methylcyclopentyl)-1,2-oxazole-4-sulfonamide
CID 114545207
N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 56882966
N-[(1S,3R)-3-hydroxycyclohexyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 95984012
N-[2-(chloromethyl)cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 106367635
N-[(4S)-4-methoxypyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 43597155
4-[4-(azetidin-3-yl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 66203511
N-[(3S,4R)-1-(2-methoxyethyl)-4-propan-2-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 133130682
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride
CID 120896778
3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,2-oxazole-4-sulfonamide
CID 98393451
3,5-dimethyl-N-(4-pyrimidin-2-yloxycyclohexyl)-1,2-oxazole-4-sulfonamide
CID 91626338

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride (CID 172910217) is N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride is CO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NS(=O)(=O)c1c(C)noc1C.Cl.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride?
The InChIKey is LUTFHWMZTKDKSI-BYVSKJIISA-N. The full InChI is InChI=1S/C14H23N3O4S.ClH/c1-8-14(9(2)21-16-8)22(18,19)17-12-4-10-6-15-7-11(10)5-13(12)20-3;/h10-13,15,17H,4-7H2,1-3H3;1H/t10-,11+,12-,13-;/m0./s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride?
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride has a molecular weight of 365.88 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride is sourced from PubChem (CID 172910217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).