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

C19H24F3N5O2S — CID 58557419

IUPACN-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCC[C@H]1C[C@H](CNS(=O)(=O)CCC(F)(F)F)C[C@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H24F3N5O2S/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/h3,5,10-14,23,26H,2,4,6-9H2,1H3/t12-,13-,14+/m0/s1
InChIKeyBJSLZICIANFNAC-MELADBBJSA-N
MW443.50 g/mol
LogP3.60
Rot. Bonds7

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

N-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 58557419) has the molecular formula C19H24F3N5O2S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID58557419
Molecular FormulaC19H24F3N5O2S
Molecular Weight443.50 g/mol
Exact Mass443.16
IUPAC NameN-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCC[C@H]1C[C@H](CNS(=O)(=O)CCC(F)(F)F)C[C@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H24F3N5O2S/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/h3,5,10-14,23,26H,2,4,6-9H2,1H3/t12-,13-,14+/m0/s1
InChIKeyBJSLZICIANFNAC-MELADBBJSA-N
XLogP3.60
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 58557419) is N-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide is CC[C@H]1C[C@H](CNS(=O)(=O)CCC(F)(F)F)C[C@H]1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of N-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is BJSLZICIANFNAC-MELADBBJSA-N. The full InChI is InChI=1S/C19H24F3N5O2S/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/h3,5,10-14,23,26H,2,4,6-9H2,1H3/t12-,13-,14+/m0/s1.
What are the key properties of N-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 443.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 58557419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).