(4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride

C11H19ClN4O3S — CID 120778335

IUPAC(4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESCCn1nccc1S(=O)(=O)N1CCO[C@H]2CNC[C@H]21.Cl
InChIInChI=1S/C11H18N4O3S.ClH/c1-2-14-11(3-4-13-14)19(16,17)15-5-6-18-10-8-12-7-9(10)15;/h3-4,9-10,12H,2,5-8H2,1H3;1H/t9-,10+;/m1./s1
InChIKeyRMTKHWHKMYPNFH-UXQCFNEQSA-N
MW322.82 g/mol
LogP-0.31
Rot. Bonds3

About (4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride

(4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (PubChem CID 120778335) has the molecular formula C11H19ClN4O3S and a molecular weight of 322.82 g/mol. Its IUPAC name is (4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name(4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
PubChem CID120778335
Molecular FormulaC11H19ClN4O3S
Molecular Weight322.82 g/mol
Exact Mass322.09
IUPAC Name(4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESCCn1nccc1S(=O)(=O)N1CCO[C@H]2CNC[C@H]21.Cl
InChIInChI=1S/C11H18N4O3S.ClH/c1-2-14-11(3-4-13-14)19(16,17)15-5-6-18-10-8-12-7-9(10)15;/h3-4,9-10,12H,2,5-8H2,1H3;1H/t9-,10+;/m1./s1
InChIKeyRMTKHWHKMYPNFH-UXQCFNEQSA-N
XLogP-0.31
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 120778339
2-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]ethyl-trimethylsilane
CID 67311148
(4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 178194886
(3S)-4-(2-ethylpyrazol-3-yl)sulfonyl-3-[(1S,2S)-2-methoxycyclopentyl]morpholine
CID 129491387
4-(2-ethylpyrazol-3-yl)sulfonyl-3-(2-methoxycyclopentyl)morpholine
CID 128975340
1-(2-ethylpyrazol-3-yl)sulfonyl-1,4-diazepane
CID 120706967
[1-(2-ethylpyrazol-3-yl)sulfonylpyrrolidin-2-yl]methanamine
CID 120711614
3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride
CID 167787078
2-ethyl-4-(2-propylpyrazol-3-yl)sulfonylmorpholine
CID 131910815
2-ethyl-N-methylpyrazole-3-sulfonamide
CID 130637633
2-ethyl-N,N-dimethylpyrazole-3-sulfonamide
CID 130703242
(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124731473

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The IUPAC name of (4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (CID 120778335) is (4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.
What is the SMILES notation for (4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The canonical SMILES for (4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is CCn1nccc1S(=O)(=O)N1CCO[C@H]2CNC[C@H]21.Cl.
What is the InChIKey of (4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The InChIKey is RMTKHWHKMYPNFH-UXQCFNEQSA-N. The full InChI is InChI=1S/C11H18N4O3S.ClH/c1-2-14-11(3-4-13-14)19(16,17)15-5-6-18-10-8-12-7-9(10)15;/h3-4,9-10,12H,2,5-8H2,1H3;1H/t9-,10+;/m1./s1.
What are the key properties of (4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
(4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride has a molecular weight of 322.82 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 120778335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).