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

C19H23F3N6O2S — CID 123811476

IUPACN-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide
SMILESCC1CC(NS(=O)(=O)N2CCCC2C(F)(F)F)CC1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H23F3N6O2S/c1-11-7-12(26-31(29,30)27-6-2-3-16(27)19(20,21)22)8-14(11)18-25-10-13-9-24-17-15(28(13)18)4-5-23-17/h4-5,9-12,14,16,23,26H,2-3,6-8H2,1H3
InChIKeyQYOLDKCVKRMVRI-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.95
Rot. Bonds4

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

N-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide (PubChem CID 123811476) has the molecular formula C19H23F3N6O2S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide
PubChem CID123811476
Molecular FormulaC19H23F3N6O2S
Molecular Weight456.49 g/mol
Exact Mass456.16
IUPAC NameN-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide
SMILESCC1CC(NS(=O)(=O)N2CCCC2C(F)(F)F)CC1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H23F3N6O2S/c1-11-7-12(26-31(29,30)27-6-2-3-16(27)19(20,21)22)8-14(11)18-25-10-13-9-24-17-15(28(13)18)4-5-23-17/h4-5,9-12,14,16,23,26H,2-3,6-8H2,1H3
InChIKeyQYOLDKCVKRMVRI-UHFFFAOYSA-N
XLogP2.95
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide?
The IUPAC name of N-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide (CID 123811476) is N-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide is CC1CC(NS(=O)(=O)N2CCCC2C(F)(F)F)CC1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of N-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide?
The InChIKey is QYOLDKCVKRMVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O2S/c1-11-7-12(26-31(29,30)27-6-2-3-16(27)19(20,21)22)8-14(11)18-25-10-13-9-24-17-15(28(13)18)4-5-23-17/h4-5,9-12,14,16,23,26H,2-3,6-8H2,1H3.
What are the key properties of N-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide?
N-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide has a molecular weight of 456.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide is sourced from PubChem (CID 123811476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).