(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole

C22H25NO4S — CID 134960354

IUPAC(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(c4ccc5c(c4)OCO5)CCCC[C@H]23)cc1
InChIInChI=1S/C22H25NO4S/c1-16-5-8-18(9-6-16)28(24,25)23-13-12-22(11-3-2-4-21(22)23)17-7-10-19-20(14-17)27-15-26-19/h5-10,14,21H,2-4,11-13,15H2,1H3/t21-,22-/m0/s1
InChIKeyXJAPMOGUXYGPQJ-VXKWHMMOSA-N
MW399.51 g/mol
LogP4.00
Rot. Bonds3

About (3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole

(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 134960354) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID134960354
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(c4ccc5c(c4)OCO5)CCCC[C@H]23)cc1
InChIInChI=1S/C22H25NO4S/c1-16-5-8-18(9-6-16)28(24,25)23-13-12-22(11-3-2-4-21(22)23)17-7-10-19-20(14-17)27-15-26-19/h5-10,14,21H,2-4,11-13,15H2,1H3/t21-,22-/m0/s1
InChIKeyXJAPMOGUXYGPQJ-VXKWHMMOSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359
(3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol
CID 10645410
1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8766067
(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8700873
(3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one
CID 15461724
(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10063837
1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine
CID 110871991
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 25410614
(4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one
CID 102467563
2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655750
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 46086767
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole (CID 134960354) is (3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole is Cc1ccc(S(=O)(=O)N2CC[C@]3(c4ccc5c(c4)OCO5)CCCC[C@H]23)cc1.
What is the InChIKey of (3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is XJAPMOGUXYGPQJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-16-5-8-18(9-6-16)28(24,25)23-13-12-22(11-3-2-4-21(22)23)17-7-10-19-20(14-17)27-15-26-19/h5-10,14,21H,2-4,11-13,15H2,1H3/t21-,22-/m0/s1.
What are the key properties of (3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 399.51 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 134960354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).