3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide

C23H36FN5O3SSi — CID 67998286

IUPAC3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide
SMILESC[C@@H]1C[C@H](NS(=O)(=O)CCCF)C[C@@H]1c1cnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C23H36FN5O3SSi/c1-17-12-18(27-33(30,31)10-5-7-24)13-19(17)21-14-25-22-15-26-23-20(29(21)22)6-8-28(23)16-32-9-11-34(2,3)4/h6,8,14-15,17-19,27H,5,7,9-13,16H2,1-4H3/t17-,18+,19+/m1/s1
InChIKeyGSXRMOHUDBOTMX-QYZOEREBSA-N
MW509.72 g/mol
LogP4.16
Rot. Bonds11

About 3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide

3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide (PubChem CID 67998286) has the molecular formula C23H36FN5O3SSi and a molecular weight of 509.72 g/mol. Its IUPAC name is 3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide
PubChem CID67998286
Molecular FormulaC23H36FN5O3SSi
Molecular Weight509.72 g/mol
Exact Mass509.23
IUPAC Name3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide
SMILESC[C@@H]1C[C@H](NS(=O)(=O)CCCF)C[C@@H]1c1cnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C23H36FN5O3SSi/c1-17-12-18(27-33(30,31)10-5-7-24)13-19(17)21-14-25-22-15-26-23-20(29(21)22)6-8-28(23)16-32-9-11-34(2,3)4/h6,8,14-15,17-19,27H,5,7,9-13,16H2,1-4H3/t17-,18+,19+/m1/s1
InChIKeyGSXRMOHUDBOTMX-QYZOEREBSA-N
XLogP4.16
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.72
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide?
The IUPAC name of 3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide (CID 67998286) is 3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide.
What is the SMILES notation for 3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide?
The canonical SMILES for 3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide is C[C@@H]1C[C@H](NS(=O)(=O)CCCF)C[C@@H]1c1cnc2cnc3c(ccn3COCC[Si](C)(C)C)n12.
What is the InChIKey of 3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide?
The InChIKey is GSXRMOHUDBOTMX-QYZOEREBSA-N. The full InChI is InChI=1S/C23H36FN5O3SSi/c1-17-12-18(27-33(30,31)10-5-7-24)13-19(17)21-14-25-22-15-26-23-20(29(21)22)6-8-28(23)16-32-9-11-34(2,3)4/h6,8,14-15,17-19,27H,5,7,9-13,16H2,1-4H3/t17-,18+,19+/m1/s1.
What are the key properties of 3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide?
3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide has a molecular weight of 509.72 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide is sourced from PubChem (CID 67998286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).