3,3-difluoro-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]cyclobutane-1-sulfonamide

C24H35F2N5O3SSi — CID 67998163

IUPAC3,3-difluoro-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]cyclobutane-1-sulfonamide
SMILESC[C@@H]1C[C@H](NS(=O)(=O)C2CC(F)(F)C2)C[C@@H]1c1cnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C24H35F2N5O3SSi/c1-16-9-17(29-35(32,33)18-11-24(25,26)12-18)10-19(16)21-13-27-22-14-28-23-20(31(21)22)5-6-30(23)15-34-7-8-36(2,3)4/h5-6,13-14,16-19,29H,7-12,15H2,1-4H3/t16-,17+,19+/m1/s1
InChIKeyDKZVCZRWQVOYCY-AOIWGVFYSA-N
MW539.73 g/mol
LogP4.60
Rot. Bonds9

About 3,3-difluoro-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]cyclobutane-1-sulfonamide

3,3-difluoro-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]cyclobutane-1-sulfonamide (PubChem CID 67998163) has the molecular formula C24H35F2N5O3SSi and a molecular weight of 539.73 g/mol. Its IUPAC name is 3,3-difluoro-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]cyclobutane-1-sulfonamide.

Molecular Properties

Compound Name3,3-difluoro-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]cyclobutane-1-sulfonamide
PubChem CID67998163
Molecular FormulaC24H35F2N5O3SSi
Molecular Weight539.73 g/mol
Exact Mass539.22
IUPAC Name3,3-difluoro-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]cyclobutane-1-sulfonamide
SMILESC[C@@H]1C[C@H](NS(=O)(=O)C2CC(F)(F)C2)C[C@@H]1c1cnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C24H35F2N5O3SSi/c1-16-9-17(29-35(32,33)18-11-24(25,26)12-18)10-19(16)21-13-27-22-14-28-23-20(31(21)22)5-6-30(23)15-34-7-8-36(2,3)4/h5-6,13-14,16-19,29H,7-12,15H2,1-4H3/t16-,17+,19+/m1/s1
InChIKeyDKZVCZRWQVOYCY-AOIWGVFYSA-N
XLogP4.60
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.73
LogP ≤ 54.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-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]cyclobutane-1-sulfonamide?
The IUPAC name of 3,3-difluoro-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]cyclobutane-1-sulfonamide (CID 67998163) is 3,3-difluoro-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]cyclobutane-1-sulfonamide.
What is the SMILES notation for 3,3-difluoro-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]cyclobutane-1-sulfonamide?
The canonical SMILES for 3,3-difluoro-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]cyclobutane-1-sulfonamide is C[C@@H]1C[C@H](NS(=O)(=O)C2CC(F)(F)C2)C[C@@H]1c1cnc2cnc3c(ccn3COCC[Si](C)(C)C)n12.
What is the InChIKey of 3,3-difluoro-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]cyclobutane-1-sulfonamide?
The InChIKey is DKZVCZRWQVOYCY-AOIWGVFYSA-N. The full InChI is InChI=1S/C24H35F2N5O3SSi/c1-16-9-17(29-35(32,33)18-11-24(25,26)12-18)10-19(16)21-13-27-22-14-28-23-20(31(21)22)5-6-30(23)15-34-7-8-36(2,3)4/h5-6,13-14,16-19,29H,7-12,15H2,1-4H3/t16-,17+,19+/m1/s1.
What are the key properties of 3,3-difluoro-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]cyclobutane-1-sulfonamide?
3,3-difluoro-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]cyclobutane-1-sulfonamide has a molecular weight of 539.73 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-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]cyclobutane-1-sulfonamide is sourced from PubChem (CID 67998163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).