N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide

C19H17F4N3O4S — CID 70976086

IUPACN-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@H](NS(=O)(=O)c3ccccc3F)CN12
InChIInChI=1S/C19H17F4N3O4S/c20-16-3-1-2-4-17(16)31(28,29)24-12-9-14-11-26(18(27)25(14)10-12)13-5-7-15(8-6-13)30-19(21,22)23/h1-8,12,14,24H,9-11H2/t12-,14-/m0/s1
InChIKeyOWTIXMFGKYOTLR-JSGCOSHPSA-N
MW459.42 g/mol
LogP3.09
Rot. Bonds5

About N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide

N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide (PubChem CID 70976086) has the molecular formula C19H17F4N3O4S and a molecular weight of 459.42 g/mol. Its IUPAC name is N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide
PubChem CID70976086
Molecular FormulaC19H17F4N3O4S
Molecular Weight459.42 g/mol
Exact Mass459.09
IUPAC NameN-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@H](NS(=O)(=O)c3ccccc3F)CN12
InChIInChI=1S/C19H17F4N3O4S/c20-16-3-1-2-4-17(16)31(28,29)24-12-9-14-11-26(18(27)25(14)10-12)13-5-7-15(8-6-13)30-19(21,22)23/h1-8,12,14,24H,9-11H2/t12-,14-/m0/s1
InChIKeyOWTIXMFGKYOTLR-JSGCOSHPSA-N
XLogP3.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide (CID 70976086) is N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide is O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@H](NS(=O)(=O)c3ccccc3F)CN12.
What is the InChIKey of N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide?
The InChIKey is OWTIXMFGKYOTLR-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H17F4N3O4S/c20-16-3-1-2-4-17(16)31(28,29)24-12-9-14-11-26(18(27)25(14)10-12)13-5-7-15(8-6-13)30-19(21,22)23/h1-8,12,14,24H,9-11H2/t12-,14-/m0/s1.
What are the key properties of N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide?
N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide has a molecular weight of 459.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 70976086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).