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

C20H20F3N3O4S — CID 70976328

IUPACN-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CN(c4ccc(OC(F)(F)F)cc4)C(=O)N3C2)cc1
InChIInChI=1S/C20H20F3N3O4S/c1-13-2-8-18(9-3-13)31(28,29)24-14-10-16-12-26(19(27)25(16)11-14)15-4-6-17(7-5-15)30-20(21,22)23/h2-9,14,16,24H,10-12H2,1H3/t14-,16-/m0/s1
InChIKeyVFHKMAGTHRKEBZ-HOCLYGCPSA-N
MW455.46 g/mol
LogP3.26
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]-4-methylbenzenesulfonamide

N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-4-methylbenzenesulfonamide (PubChem CID 70976328) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 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]-4-methylbenzenesulfonamide.

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]-4-methylbenzenesulfonamide
PubChem CID70976328
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC NameN-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CN(c4ccc(OC(F)(F)F)cc4)C(=O)N3C2)cc1
InChIInChI=1S/C20H20F3N3O4S/c1-13-2-8-18(9-3-13)31(28,29)24-14-10-16-12-26(19(27)25(16)11-14)15-4-6-17(7-5-15)30-20(21,22)23/h2-9,14,16,24H,10-12H2,1H3/t14-,16-/m0/s1
InChIKeyVFHKMAGTHRKEBZ-HOCLYGCPSA-N
XLogP3.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.26
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]-4-methylbenzenesulfonamide?
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]-4-methylbenzenesulfonamide (CID 70976328) is N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-4-methylbenzenesulfonamide.
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]-4-methylbenzenesulfonamide?
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]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CN(c4ccc(OC(F)(F)F)cc4)C(=O)N3C2)cc1.
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]-4-methylbenzenesulfonamide?
The InChIKey is VFHKMAGTHRKEBZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H20F3N3O4S/c1-13-2-8-18(9-3-13)31(28,29)24-14-10-16-12-26(19(27)25(16)11-14)15-4-6-17(7-5-15)30-20(21,22)23/h2-9,14,16,24H,10-12H2,1H3/t14-,16-/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]-4-methylbenzenesulfonamide?
N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-4-methylbenzenesulfonamide has a molecular weight of 455.46 g/mol, XLogP of 3.26, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 70976328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).