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

C17H20F2N6O2S — CID 58557227

IUPAC3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N2CC(F)(F)C2)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H20F2N6O2S/c1-10-4-11(23-28(26,27)24-8-17(18,19)9-24)5-12(10)14-6-21-15-7-22-16-13(25(14)15)2-3-20-16/h2-3,6-7,10-12,20,23H,4-5,8-9H2,1H3/t10-,11+,12+/m1/s1
InChIKeyFLLQVPVVUICKAP-WOPDTQHZSA-N
MW410.45 g/mol
LogP1.88
Rot. Bonds4

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

3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide (PubChem CID 58557227) has the molecular formula C17H20F2N6O2S and a molecular weight of 410.45 g/mol. Its IUPAC name is 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide.

Molecular Properties

Compound Name3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide
PubChem CID58557227
Molecular FormulaC17H20F2N6O2S
Molecular Weight410.45 g/mol
Exact Mass410.13
IUPAC Name3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N2CC(F)(F)C2)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H20F2N6O2S/c1-10-4-11(23-28(26,27)24-8-17(18,19)9-24)5-12(10)14-6-21-15-7-22-16-13(25(14)15)2-3-20-16/h2-3,6-7,10-12,20,23H,4-5,8-9H2,1H3/t10-,11+,12+/m1/s1
InChIKeyFLLQVPVVUICKAP-WOPDTQHZSA-N
XLogP1.88
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide?
The IUPAC name of 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide (CID 58557227) is 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide.
What is the SMILES notation for 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide?
The canonical SMILES for 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide is C[C@@H]1C[C@H](NS(=O)(=O)N2CC(F)(F)C2)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide?
The InChIKey is FLLQVPVVUICKAP-WOPDTQHZSA-N. The full InChI is InChI=1S/C17H20F2N6O2S/c1-10-4-11(23-28(26,27)24-8-17(18,19)9-24)5-12(10)14-6-21-15-7-22-16-13(25(14)15)2-3-20-16/h2-3,6-7,10-12,20,23H,4-5,8-9H2,1H3/t10-,11+,12+/m1/s1.
What are the key properties of 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide?
3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide has a molecular weight of 410.45 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide is sourced from PubChem (CID 58557227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).