N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide

C21H20F3N3O3S — CID 171049351

IUPACN-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)c(-c2cn3c(n2)C[C@H](C)C3)c1
InChIInChI=1S/C21H20F3N3O3S/c1-13-9-20-26-18(12-27(20)11-13)17-10-16(31(28,29)25-2)7-8-19(17)30-15-5-3-14(4-6-15)21(22,23)24/h3-8,10,12-13,25H,9,11H2,1-2H3/t13-/m0/s1
InChIKeyJBFLPZWMFSQGDB-ZDUSSCGKSA-N
MW451.47 g/mol
LogP4.46
Rot. Bonds5

About N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide

N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide (PubChem CID 171049351) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
PubChem CID171049351
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC NameN-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)c(-c2cn3c(n2)C[C@H](C)C3)c1
InChIInChI=1S/C21H20F3N3O3S/c1-13-9-20-26-18(12-27(20)11-13)17-10-16(31(28,29)25-2)7-8-19(17)30-15-5-3-14(4-6-15)21(22,23)24/h3-8,10,12-13,25H,9,11H2,1-2H3/t13-/m0/s1
InChIKeyJBFLPZWMFSQGDB-ZDUSSCGKSA-N
XLogP4.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[(6R)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 171049373
3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-(3-fluorophenoxy)-N-methylbenzenesulfonamide
CID 171049336
3-(3-cyclopropylbenzimidazol-5-yl)-N-methyl-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 171049334
3-imidazo[1,5-a]pyrazin-3-yl-N-methyl-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164903500
3-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164903509
3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-N-methyl-4-[4-(trifluoromethyl)anilino]benzenesulfonamide
CID 167308173
N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164903602
5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyridine-3-sulfonamide
CID 171049359
3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
CID 167308272
N-methyl-3-(5-methyl-1H-imidazol-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 155342852
7-methyl-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 117157034
6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 117154569

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The IUPAC name of N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide (CID 171049351) is N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide is CNS(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)c(-c2cn3c(n2)C[C@H](C)C3)c1.
What is the InChIKey of N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The InChIKey is JBFLPZWMFSQGDB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-13-9-20-26-18(12-27(20)11-13)17-10-16(31(28,29)25-2)7-8-19(17)30-15-5-3-14(4-6-15)21(22,23)24/h3-8,10,12-13,25H,9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide has a molecular weight of 451.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 171049351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).