(3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole

C16H22N2O4S — CID 51032453

IUPAC(3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCc1ccc(S(=O)(=O)N2C(C[N+](=O)[O-])C[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C16H22N2O4S/c1-12-6-8-15(9-7-12)23(21,22)18-14(11-17(19)20)10-13-4-2-3-5-16(13)18/h6-9,13-14,16H,2-5,10-11H2,1H3/t13-,14?,16-/m0/s1
InChIKeyFKKMPVGRQGMOHO-SFIRGFGWSA-N
MW338.43 g/mol
LogP2.59
Rot. Bonds4

About (3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole

(3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 51032453) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name(3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID51032453
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCc1ccc(S(=O)(=O)N2C(C[N+](=O)[O-])C[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C16H22N2O4S/c1-12-6-8-15(9-7-12)23(21,22)18-14(11-17(19)20)10-13-4-2-3-5-16(13)18/h6-9,13-14,16H,2-5,10-11H2,1H3/t13-,14?,16-/m0/s1
InChIKeyFKKMPVGRQGMOHO-SFIRGFGWSA-N
XLogP2.59
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane
CID 51032313
(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
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102099481
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane
CID 101052943
(1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol
CID 101201550

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of (3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole (CID 51032453) is (3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for (3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for (3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole is Cc1ccc(S(=O)(=O)N2C(C[N+](=O)[O-])C[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is FKKMPVGRQGMOHO-SFIRGFGWSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12-6-8-15(9-7-12)23(21,22)18-14(11-17(19)20)10-13-4-2-3-5-16(13)18/h6-9,13-14,16H,2-5,10-11H2,1H3/t13-,14?,16-/m0/s1.
What are the key properties of (3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
(3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 338.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 51032453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).