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

C17H22F3N3O4S — CID 71003211

IUPACN-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)N[C@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1
InChIInChI=1S/C17H22F3N3O4S/c1-11(2)10-28(25,26)21-12-7-14-9-23(16(24)22(14)8-12)13-3-5-15(6-4-13)27-17(18,19)20/h3-6,11-12,14,21H,7-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyWLROKZSWFFYSGB-JSGCOSHPSA-N
MW421.44 g/mol
LogP2.54
Rot. Bonds6

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

N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-methylpropane-1-sulfonamide (PubChem CID 71003211) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 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-methylpropane-1-sulfonamide.

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-methylpropane-1-sulfonamide
PubChem CID71003211
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC NameN-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)N[C@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1
InChIInChI=1S/C17H22F3N3O4S/c1-11(2)10-28(25,26)21-12-7-14-9-23(16(24)22(14)8-12)13-3-5-15(6-4-13)27-17(18,19)20/h3-6,11-12,14,21H,7-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyWLROKZSWFFYSGB-JSGCOSHPSA-N
XLogP2.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.54
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-methylpropane-1-sulfonamide?
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-methylpropane-1-sulfonamide (CID 71003211) is N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-methylpropane-1-sulfonamide.
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-methylpropane-1-sulfonamide?
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-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)N[C@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1.
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-methylpropane-1-sulfonamide?
The InChIKey is WLROKZSWFFYSGB-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22F3N3O4S/c1-11(2)10-28(25,26)21-12-7-14-9-23(16(24)22(14)8-12)13-3-5-15(6-4-13)27-17(18,19)20/h3-6,11-12,14,21H,7-10H2,1-2H3/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-methylpropane-1-sulfonamide?
N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-methylpropane-1-sulfonamide has a molecular weight of 421.44 g/mol, XLogP of 2.54, 6 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-methylpropane-1-sulfonamide is sourced from PubChem (CID 71003211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).