bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid

C36H50N4O12S3 — CID 173361555

IUPACbis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid
SMILESCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.CS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.O=S(=O)(O)O
InChIInChI=1S/2C18H24N2O4S.H2O4S/c2*1-25(21,22)20-5-2-3-13-10-19-6-4-12-7-17-18(24-11-23-17)8-14(12)16(19)9-15(13)20;1-5(2,3)4/h2*7-8,13,15-16H,2-6,9-11H2,1H3;(H2,1,2,3,4)/t2*13-,15+,16+;/m11./s1
InChIKeyJFXQDMBFFKGYDA-CCRAPGDGSA-N
MW827.01 g/mol
LogP2.86
Rot. Bonds2

About bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid

bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid (PubChem CID 173361555) has the molecular formula C36H50N4O12S3 and a molecular weight of 827.01 g/mol. Its IUPAC name is bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid.

Molecular Properties

Compound Namebis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid
PubChem CID173361555
Molecular FormulaC36H50N4O12S3
Molecular Weight827.01 g/mol
Exact Mass826.26
IUPAC Namebis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid
SMILESCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.CS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.O=S(=O)(O)O
InChIInChI=1S/2C18H24N2O4S.H2O4S/c2*1-25(21,22)20-5-2-3-13-10-19-6-4-12-7-17-18(24-11-23-17)8-14(12)16(19)9-15(13)20;1-5(2,3)4/h2*7-8,13,15-16H,2-6,9-11H2,1H3;(H2,1,2,3,4)/t2*13-,15+,16+;/m11./s1
InChIKeyJFXQDMBFFKGYDA-CCRAPGDGSA-N
XLogP2.86
TPSA192.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.01
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid with MolForge

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Related Compounds

(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
CID 14307705
(1S,15R,20R)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
CID 44376384
(8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307695
(1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
CID 14307713
(1S,15S,20R)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
CID 14307706
(1S,15S,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
CID 14307707
(8aR,12aS,13aS)-2,3-dimethoxy-6-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14781034
(4aS,7S,8aR)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 14781051
(1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene
CID 14781059
(4aR,7S,8aS)-7-(1,3-benzodioxol-5-yl)-6-methyl-1-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 44376204
1,3-Dioxolo(4,5-g)isoquinolinium, 6,6'-tetramethylenebis(5,6,7,8-tetrahydro-6,7-dimethyl-, diiodide
CID 30109
19-Methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
CID 14307702

Frequently Asked Questions

What is the IUPAC name of bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid?
The IUPAC name of bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid (CID 173361555) is bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid.
What is the SMILES notation for bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid?
The canonical SMILES for bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid is CS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.CS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.O=S(=O)(O)O.
What is the InChIKey of bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid?
The InChIKey is JFXQDMBFFKGYDA-CCRAPGDGSA-N. The full InChI is InChI=1S/2C18H24N2O4S.H2O4S/c2*1-25(21,22)20-5-2-3-13-10-19-6-4-12-7-17-18(24-11-23-17)8-14(12)16(19)9-15(13)20;1-5(2,3)4/h2*7-8,13,15-16H,2-6,9-11H2,1H3;(H2,1,2,3,4)/t2*13-,15+,16+;/m11./s1.
What are the key properties of bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid?
bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid has a molecular weight of 827.01 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid is sourced from PubChem (CID 173361555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).