(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole

C17H24N2O2S — CID 767102

IUPAC(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole
SMILESCc1ccc(S(=O)(=O)N2N=C3CCCC[C@@H]3[C@@H]2C(C)C)cc1
InChIInChI=1S/C17H24N2O2S/c1-12(2)17-15-6-4-5-7-16(15)18-19(17)22(20,21)14-10-8-13(3)9-11-14/h8-12,15,17H,4-7H2,1-3H3/t15-,17-/m0/s1
InChIKeyHRSUJLDSSMFIOV-RDJZCZTQSA-N
MW320.46 g/mol
LogP3.57
Rot. Bonds3

About (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole

(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole (PubChem CID 767102) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole.

Molecular Properties

Compound Name(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole
PubChem CID767102
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole
SMILESCc1ccc(S(=O)(=O)N2N=C3CCCC[C@@H]3[C@@H]2C(C)C)cc1
InChIInChI=1S/C17H24N2O2S/c1-12(2)17-15-6-4-5-7-16(15)18-19(17)22(20,21)14-10-8-13(3)9-11-14/h8-12,15,17H,4-7H2,1-3H3/t15-,17-/m0/s1
InChIKeyHRSUJLDSSMFIOV-RDJZCZTQSA-N
XLogP3.57
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole with MolForge

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Related Compounds

1-(3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazol-2-yl)ethanone
CID 2847942
(2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole
CID 11588419
(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 16663486
3-methyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 102531502
(1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole
CID 102215498
4-methyl-N'-[6-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazin-3-yl]benzenesulfonohydrazide
CID 132520686
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215
1-(1-cyclopropylethylsulfonyl)-4-methylbenzene
CID 135078085
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700
(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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole?
The IUPAC name of (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole (CID 767102) is (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole.
What is the SMILES notation for (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole?
The canonical SMILES for (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole is Cc1ccc(S(=O)(=O)N2N=C3CCCC[C@@H]3[C@@H]2C(C)C)cc1.
What is the InChIKey of (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole?
The InChIKey is HRSUJLDSSMFIOV-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-12(2)17-15-6-4-5-7-16(15)18-19(17)22(20,21)14-10-8-13(3)9-11-14/h8-12,15,17H,4-7H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole?
(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole has a molecular weight of 320.46 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole is sourced from PubChem (CID 767102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).