(NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide

C19H22F3N5O2S — CID 129131155

IUPAC(NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCC[C@@H]1CC(/C=N\S(=O)(=O)CCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H22F3N5O2S/c1-2-13-7-12(9-26-30(28,29)6-4-19(20,21)22)8-14(13)16-10-24-17-11-25-18-15(27(16)17)3-5-23-18/h3,5,9-14,23H,2,4,6-8H2,1H3/b26-9-/t12?,13-,14+/m1/s1
InChIKeyPRMQIWUQCHIVDK-UQNGUVANSA-N
MW441.48 g/mol
LogP4.08
Rot. Bonds6

About (NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide

(NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 129131155) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is (NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound Name(NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID129131155
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC Name(NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCC[C@@H]1CC(/C=N\S(=O)(=O)CCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H22F3N5O2S/c1-2-13-7-12(9-26-30(28,29)6-4-19(20,21)22)8-14(13)16-10-24-17-11-25-18-15(27(16)17)3-5-23-18/h3,5,9-14,23H,2,4,6-8H2,1H3/b26-9-/t12?,13-,14+/m1/s1
InChIKeyPRMQIWUQCHIVDK-UQNGUVANSA-N
XLogP4.08
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of (NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide (CID 129131155) is (NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for (NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for (NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide is CC[C@@H]1CC(/C=N\S(=O)(=O)CCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of (NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is PRMQIWUQCHIVDK-UQNGUVANSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c1-2-13-7-12(9-26-30(28,29)6-4-19(20,21)22)8-14(13)16-10-24-17-11-25-18-15(27(16)17)3-5-23-18/h3,5,9-14,23H,2,4,6-8H2,1H3/b26-9-/t12?,13-,14+/m1/s1.
What are the key properties of (NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide?
(NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 441.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[(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]methylidene]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 129131155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).