(1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine

C25H43N3O2S — CID 25053486

IUPAC(1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIInChI=1S/C25H43N3O2S/c1-17-21-9-10-23-20-8-7-18-15-19(28(6)31(29,30)26(3)4)11-13-24(18,2)22(20)12-14-25(21,23)16-27(17)5/h7,17,19-23H,8-16H2,1-6H3/t17-,19-,20+,21+,22-,23-,24-,25-/m0/s1
InChIKeyFCYPHPNRZQRBEL-DPBQVHGISA-N
MW449.71 g/mol
LogP3.99
Rot. Bonds3

About (1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine

(1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine (PubChem CID 25053486) has the molecular formula C25H43N3O2S and a molecular weight of 449.71 g/mol. Its IUPAC name is (1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine.

Molecular Properties

Compound Name(1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
PubChem CID25053486
Molecular FormulaC25H43N3O2S
Molecular Weight449.71 g/mol
Exact Mass449.31
IUPAC Name(1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIInChI=1S/C25H43N3O2S/c1-17-21-9-10-23-20-8-7-18-15-19(28(6)31(29,30)26(3)4)11-13-24(18,2)22(20)12-14-25(21,23)16-27(17)5/h7,17,19-23H,8-16H2,1-6H3/t17-,19-,20+,21+,22-,23-,24-,25-/m0/s1
InChIKeyFCYPHPNRZQRBEL-DPBQVHGISA-N
XLogP3.99
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.71
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine?
The IUPAC name of (1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine (CID 25053486) is (1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine.
What is the SMILES notation for (1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine?
The canonical SMILES for (1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine is C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C.
What is the InChIKey of (1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine?
The InChIKey is FCYPHPNRZQRBEL-DPBQVHGISA-N. The full InChI is InChI=1S/C25H43N3O2S/c1-17-21-9-10-23-20-8-7-18-15-19(28(6)31(29,30)26(3)4)11-13-24(18,2)22(20)12-14-25(21,23)16-27(17)5/h7,17,19-23H,8-16H2,1-6H3/t17-,19-,20+,21+,22-,23-,24-,25-/m0/s1.
What are the key properties of (1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine?
(1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine has a molecular weight of 449.71 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,9R,12S,13R,16S)-N-(dimethylsulfamoyl)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine is sourced from PubChem (CID 25053486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).