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

C18H22F2N6O2S — CID 58557424

IUPACN-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)N2CC(F)(F)C2)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H22F2N6O2S/c1-2-11-5-12(24-29(27,28)25-9-18(19,20)10-25)6-13(11)15-7-22-16-8-23-17-14(26(15)16)3-4-21-17/h3-4,7-8,11-13,21,24H,2,5-6,9-10H2,1H3/t11-,12+,13+/m1/s1
InChIKeyVXPRXYSAIDDHEA-AGIUHOORSA-N
MW424.48 g/mol
LogP2.27
Rot. Bonds5

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

N-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide (PubChem CID 58557424) has the molecular formula C18H22F2N6O2S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide
PubChem CID58557424
Molecular FormulaC18H22F2N6O2S
Molecular Weight424.48 g/mol
Exact Mass424.15
IUPAC NameN-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)N2CC(F)(F)C2)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H22F2N6O2S/c1-2-11-5-12(24-29(27,28)25-9-18(19,20)10-25)6-13(11)15-7-22-16-8-23-17-14(26(15)16)3-4-21-17/h3-4,7-8,11-13,21,24H,2,5-6,9-10H2,1H3/t11-,12+,13+/m1/s1
InChIKeyVXPRXYSAIDDHEA-AGIUHOORSA-N
XLogP2.27
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide?
The IUPAC name of N-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide (CID 58557424) is N-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide.
What is the SMILES notation for N-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide?
The canonical SMILES for N-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)N2CC(F)(F)C2)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of N-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide?
The InChIKey is VXPRXYSAIDDHEA-AGIUHOORSA-N. The full InChI is InChI=1S/C18H22F2N6O2S/c1-2-11-5-12(24-29(27,28)25-9-18(19,20)10-25)6-13(11)15-7-22-16-8-23-17-14(26(15)16)3-4-21-17/h3-4,7-8,11-13,21,24H,2,5-6,9-10H2,1H3/t11-,12+,13+/m1/s1.
What are the key properties of N-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide?
N-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide has a molecular weight of 424.48 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide is sourced from PubChem (CID 58557424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).