(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C24H28N2O5S — CID 124743604

IUPAC(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28N2O5S/c27-24(25-18-11-12-22-23(16-18)31-14-6-13-30-22)21-15-17-7-4-5-10-20(17)26(21)32(28,29)19-8-2-1-3-9-19/h1-3,8-9,11-12,16-17,20-21H,4-7,10,13-15H2,(H,25,27)/t17-,20+,21-/m0/s1
InChIKeyZBFCFONVTXFTDK-WMQCIHAUSA-N
MW456.56 g/mol
LogP3.81
Rot. Bonds4

About (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 124743604) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID124743604
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28N2O5S/c27-24(25-18-11-12-22-23(16-18)31-14-6-13-30-22)21-15-17-7-4-5-10-20(17)26(21)32(28,29)19-8-2-1-3-9-19/h1-3,8-9,11-12,16-17,20-21H,4-7,10,13-15H2,(H,25,27)/t17-,20+,21-/m0/s1
InChIKeyZBFCFONVTXFTDK-WMQCIHAUSA-N
XLogP3.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

(2S,3aR,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124743603
1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
CID 42125952
(2S)-1-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide
CID 8018672
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22581828
benzyl (2S,3aR,7aR)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124868817
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 92887723
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
(2S,3aR,7aS)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98337439
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 27151827
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-phenylazetidine-2-carboxamide
CID 86776166
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 24792295

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 124743604) is (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is ZBFCFONVTXFTDK-WMQCIHAUSA-N. The full InChI is InChI=1S/C24H28N2O5S/c27-24(25-18-11-12-22-23(16-18)31-14-6-13-30-22)21-15-17-7-4-5-10-20(17)26(21)32(28,29)19-8-2-1-3-9-19/h1-3,8-9,11-12,16-17,20-21H,4-7,10,13-15H2,(H,25,27)/t17-,20+,21-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 456.56 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 124743604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).