(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

C25H31N3O7S2 — CID 98337439

IUPAC(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
SMILESNS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H31N3O7S2/c26-36(30,31)19-7-5-17(6-8-19)11-12-27-25(29)22-15-18-3-1-2-4-21(18)28(22)37(32,33)20-9-10-23-24(16-20)35-14-13-34-23/h5-10,16,18,21-22H,1-4,11-15H2,(H,27,29)(H2,26,30,31)/t18-,21+,22+/m1/s1
InChIKeyLNEUAIUQRAFMSN-COPCDDAFSA-N
MW549.67 g/mol
LogP1.79
Rot. Bonds7

About (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

(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 (PubChem CID 98337439) has the molecular formula C25H31N3O7S2 and a molecular weight of 549.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98337439
Molecular FormulaC25H31N3O7S2
Molecular Weight549.67 g/mol
Exact Mass549.16
IUPAC Name(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
SMILESNS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H31N3O7S2/c26-36(30,31)19-7-5-17(6-8-19)11-12-27-25(29)22-15-18-3-1-2-4-21(18)28(22)37(32,33)20-9-10-23-24(16-20)35-14-13-34-23/h5-10,16,18,21-22H,1-4,11-15H2,(H,27,29)(H2,26,30,31)/t18-,21+,22+/m1/s1
InChIKeyLNEUAIUQRAFMSN-COPCDDAFSA-N
XLogP1.79
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 86776075
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
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619724
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 40985153
N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 18561420
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619880
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 42907955
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
(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
(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
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 30261453

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (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?
The InChIKey is LNEUAIUQRAFMSN-COPCDDAFSA-N. The full InChI is InChI=1S/C25H31N3O7S2/c26-36(30,31)19-7-5-17(6-8-19)11-12-27-25(29)22-15-18-3-1-2-4-21(18)28(22)37(32,33)20-9-10-23-24(16-20)35-14-13-34-23/h5-10,16,18,21-22H,1-4,11-15H2,(H,27,29)(H2,26,30,31)/t18-,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 549.67 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98337439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).