(1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene

C22H34N4O6S2 — CID 67881517

IUPAC(1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
SMILESCN(C)S(=O)(=O)NCCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C22H34N4O6S2/c1-24(2)34(29,30)23-7-4-10-33(27,28)26-8-3-5-17-14-25-9-6-16-11-21-22(32-15-31-21)12-18(16)20(25)13-19(17)26/h11-12,17,19-20,23H,3-10,13-15H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyUFGUKYKAMMACHV-HOJAQTOUSA-N
MW514.67 g/mol
LogP0.91
Rot. Bonds7

About (1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene

(1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene (PubChem CID 67881517) has the molecular formula C22H34N4O6S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is (1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene.

Molecular Properties

Compound Name(1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
PubChem CID67881517
Molecular FormulaC22H34N4O6S2
Molecular Weight514.67 g/mol
Exact Mass514.19
IUPAC Name(1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
SMILESCN(C)S(=O)(=O)NCCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C22H34N4O6S2/c1-24(2)34(29,30)23-7-4-10-33(27,28)26-8-3-5-17-14-25-9-6-16-11-21-22(32-15-31-21)12-18(16)20(25)13-19(17)26/h11-12,17,19-20,23H,3-10,13-15H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyUFGUKYKAMMACHV-HOJAQTOUSA-N
XLogP0.91
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene 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
(8aR,12aS,13aS)-3-methoxy-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307737
(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)-3-methoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307692
(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,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene
CID 14307710
(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
RS79948
CID 9908992
Tocris-0987
CID 6604788
(8aR,12aS,13aS)-2,3-dimethoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307701
(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

Frequently Asked Questions

What is the IUPAC name of (1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene?
The IUPAC name of (1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene (CID 67881517) is (1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene.
What is the SMILES notation for (1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene?
The canonical SMILES for (1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene is CN(C)S(=O)(=O)NCCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.
What is the InChIKey of (1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene?
The InChIKey is UFGUKYKAMMACHV-HOJAQTOUSA-N. The full InChI is InChI=1S/C22H34N4O6S2/c1-24(2)34(29,30)23-7-4-10-33(27,28)26-8-3-5-17-14-25-9-6-16-11-21-22(32-15-31-21)12-18(16)20(25)13-19(17)26/h11-12,17,19-20,23H,3-10,13-15H2,1-2H3/t17-,19+,20+/m1/s1.
What are the key properties of (1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene?
(1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene has a molecular weight of 514.67 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene is sourced from PubChem (CID 67881517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).