(4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C20H26N4O3S — CID 155493257

IUPAC(4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C20H26N4O3S/c1-15-3-6-17(24-8-2-7-21-24)11-20(15)28(25,26)22-9-10-23-18(12-22)13-27-14-19(23)16-4-5-16/h2-3,6-8,11,16,18-19H,4-5,9-10,12-14H2,1H3/t18-,19-/m1/s1
InChIKeyCJIGNNKZDOWARF-RTBURBONSA-N
MW402.52 g/mol
LogP1.66
Rot. Bonds4

About (4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 155493257) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID155493257
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C20H26N4O3S/c1-15-3-6-17(24-8-2-7-21-24)11-20(15)28(25,26)22-9-10-23-18(12-22)13-27-14-19(23)16-4-5-16/h2-3,6-8,11,16,18-19H,4-5,9-10,12-14H2,1H3/t18-,19-/m1/s1
InChIKeyCJIGNNKZDOWARF-RTBURBONSA-N
XLogP1.66
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine 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

[(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812306
(4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155918414
5-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169417864
2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide
CID 135087684
1-(2,5-dimethylphenyl)sulfonyl-4-pyrazol-1-ylpiperidine
CID 110871203
4-cyclopropyl-1-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-amine
CID 156607270
(4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134696694
(3R)-1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291641
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918645
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-pyrazol-1-ylbenzamide
CID 25443780
N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methyl-5-pyrazol-1-ylbenzenesulfonamide
CID 131924296
N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-5-pyrazol-1-ylbenzenesulfonamide
CID 131948129

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 155493257) is (4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is Cc1ccc(-n2cccn2)cc1S(=O)(=O)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1.
What is the InChIKey of (4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is CJIGNNKZDOWARF-RTBURBONSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-15-3-6-17(24-8-2-7-21-24)11-20(15)28(25,26)22-9-10-23-18(12-22)13-27-14-19(23)16-4-5-16/h2-3,6-8,11,16,18-19H,4-5,9-10,12-14H2,1H3/t18-,19-/m1/s1.
What are the key properties of (4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 402.52 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 155493257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).