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

C18H22F2N6O2S — CID 58557712

IUPAC3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N2CCC(F)(F)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H22F2N6O2S/c1-11-6-12(24-29(27,28)25-5-3-18(19,20)10-25)7-14(11)17-23-9-13-8-22-16-15(26(13)17)2-4-21-16/h2,4,8-9,11-12,14,21,24H,3,5-7,10H2,1H3/t11-,12+,14+/m1/s1
InChIKeyQQHLXFQIDODSNH-DYEKYZERSA-N
MW424.48 g/mol
LogP2.27
Rot. Bonds4

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

3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide (PubChem CID 58557712) has the molecular formula C18H22F2N6O2S and a molecular weight of 424.48 g/mol. Its IUPAC name is 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide
PubChem CID58557712
Molecular FormulaC18H22F2N6O2S
Molecular Weight424.48 g/mol
Exact Mass424.15
IUPAC Name3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N2CCC(F)(F)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H22F2N6O2S/c1-11-6-12(24-29(27,28)25-5-3-18(19,20)10-25)7-14(11)17-23-9-13-8-22-16-15(26(13)17)2-4-21-16/h2,4,8-9,11-12,14,21,24H,3,5-7,10H2,1H3/t11-,12+,14+/m1/s1
InChIKeyQQHLXFQIDODSNH-DYEKYZERSA-N
XLogP2.27
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.27
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-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide?
The IUPAC name of 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide (CID 58557712) is 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide is C[C@@H]1C[C@H](NS(=O)(=O)N2CCC(F)(F)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide?
The InChIKey is QQHLXFQIDODSNH-DYEKYZERSA-N. The full InChI is InChI=1S/C18H22F2N6O2S/c1-11-6-12(24-29(27,28)25-5-3-18(19,20)10-25)7-14(11)17-23-9-13-8-22-16-15(26(13)17)2-4-21-16/h2,4,8-9,11-12,14,21,24H,3,5-7,10H2,1H3/t11-,12+,14+/m1/s1.
What are the key properties of 3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide?
3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide has a molecular weight of 424.48 g/mol, XLogP of 2.27, 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-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 58557712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).