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

C19H17ClF3N3O4S — CID 70975902

IUPACN-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3-chlorobenzenesulfonamide
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@H](NS(=O)(=O)c3cccc(Cl)c3)CN12
InChIInChI=1S/C19H17ClF3N3O4S/c20-12-2-1-3-17(8-12)31(28,29)24-13-9-15-11-26(18(27)25(15)10-13)14-4-6-16(7-5-14)30-19(21,22)23/h1-8,13,15,24H,9-11H2/t13-,15-/m0/s1
InChIKeyXPTWLPPIYWGSNP-ZFWWWQNUSA-N
MW475.88 g/mol
LogP3.60
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]-3-chlorobenzenesulfonamide

N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3-chlorobenzenesulfonamide (PubChem CID 70975902) has the molecular formula C19H17ClF3N3O4S and a molecular weight of 475.88 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]-3-chlorobenzenesulfonamide.

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]-3-chlorobenzenesulfonamide
PubChem CID70975902
Molecular FormulaC19H17ClF3N3O4S
Molecular Weight475.88 g/mol
Exact Mass475.06
IUPAC NameN-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3-chlorobenzenesulfonamide
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@H](NS(=O)(=O)c3cccc(Cl)c3)CN12
InChIInChI=1S/C19H17ClF3N3O4S/c20-12-2-1-3-17(8-12)31(28,29)24-13-9-15-11-26(18(27)25(15)10-13)14-4-6-16(7-5-14)30-19(21,22)23/h1-8,13,15,24H,9-11H2/t13-,15-/m0/s1
InChIKeyXPTWLPPIYWGSNP-ZFWWWQNUSA-N
XLogP3.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 53.60
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]-3-chlorobenzenesulfonamide?
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]-3-chlorobenzenesulfonamide (CID 70975902) is N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3-chlorobenzenesulfonamide.
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]-3-chlorobenzenesulfonamide?
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]-3-chlorobenzenesulfonamide is O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@H](NS(=O)(=O)c3cccc(Cl)c3)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]-3-chlorobenzenesulfonamide?
The InChIKey is XPTWLPPIYWGSNP-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H17ClF3N3O4S/c20-12-2-1-3-17(8-12)31(28,29)24-13-9-15-11-26(18(27)25(15)10-13)14-4-6-16(7-5-14)30-19(21,22)23/h1-8,13,15,24H,9-11H2/t13-,15-/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]-3-chlorobenzenesulfonamide?
N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3-chlorobenzenesulfonamide has a molecular weight of 475.88 g/mol, XLogP of 3.60, 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]-3-chlorobenzenesulfonamide is sourced from PubChem (CID 70975902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).