N-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide

C20H18ClF3N2O4S — CID 71008795

IUPACN-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide
SMILESO=C1[C@H]2CC(NS(=O)(=O)c3ccccc3Cl)C[C@H]2CN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O4S/c21-17-3-1-2-4-18(17)31(28,29)25-13-9-12-11-26(19(27)16(12)10-13)14-5-7-15(8-6-14)30-20(22,23)24/h1-8,12-13,16,25H,9-11H2/t12-,13?,16-/m0/s1
InChIKeyZCLNJVVEHPLNDO-BSBHGOPBSA-N
MW474.89 g/mol
LogP3.96
Rot. Bonds5

About N-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide

N-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide (PubChem CID 71008795) has the molecular formula C20H18ClF3N2O4S and a molecular weight of 474.89 g/mol. Its IUPAC name is N-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide
PubChem CID71008795
Molecular FormulaC20H18ClF3N2O4S
Molecular Weight474.89 g/mol
Exact Mass474.06
IUPAC NameN-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide
SMILESO=C1[C@H]2CC(NS(=O)(=O)c3ccccc3Cl)C[C@H]2CN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O4S/c21-17-3-1-2-4-18(17)31(28,29)25-13-9-12-11-26(19(27)16(12)10-13)14-5-7-15(8-6-14)30-20(22,23)24/h1-8,12-13,16,25H,9-11H2/t12-,13?,16-/m0/s1
InChIKeyZCLNJVVEHPLNDO-BSBHGOPBSA-N
XLogP3.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide (CID 71008795) is N-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide is O=C1[C@H]2CC(NS(=O)(=O)c3ccccc3Cl)C[C@H]2CN1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide?
The InChIKey is ZCLNJVVEHPLNDO-BSBHGOPBSA-N. The full InChI is InChI=1S/C20H18ClF3N2O4S/c21-17-3-1-2-4-18(17)31(28,29)25-13-9-12-11-26(19(27)16(12)10-13)14-5-7-15(8-6-14)30-20(22,23)24/h1-8,12-13,16,25H,9-11H2/t12-,13?,16-/m0/s1.
What are the key properties of N-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide?
N-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide has a molecular weight of 474.89 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 71008795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).