1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide

C21H18F3N3O3S2 — CID 66906502

IUPAC1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cn(C)cn2)sc2ccccc12
InChIInChI=1S/C21H18F3N3O3S2/c1-14-17-5-3-4-6-18(17)31-20(14)27(32(28,29)19-12-26(2)13-25-19)11-15-7-9-16(10-8-15)30-21(22,23)24/h3-10,12-13H,11H2,1-2H3
InChIKeyQXFGFYUHVMZARQ-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.24
Rot. Bonds6

About 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide

1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide (PubChem CID 66906502) has the molecular formula C21H18F3N3O3S2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide
PubChem CID66906502
Molecular FormulaC21H18F3N3O3S2
Molecular Weight481.52 g/mol
Exact Mass481.07
IUPAC Name1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cn(C)cn2)sc2ccccc12
InChIInChI=1S/C21H18F3N3O3S2/c1-14-17-5-3-4-6-18(17)31-20(14)27(32(28,29)19-12-26(2)13-25-19)11-15-7-9-16(10-8-15)30-21(22,23)24/h3-10,12-13H,11H2,1-2H3
InChIKeyQXFGFYUHVMZARQ-UHFFFAOYSA-N
XLogP5.24
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 66907234
4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-sulfonamide
CID 66907331
N-(3-methyl-1-benzothiophen-2-yl)-4-(2H-tetrazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907218
N-(3-methyl-1-benzothiophen-2-yl)-2-(7-methyl-2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 91194380
2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833202
2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46832054
2-(dipropylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46831189
2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833203
N-[2-(dimethylamino)ethyl]-1-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]piperidine-4-carboxamide
CID 46834924
N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46834643
3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide
CID 66907781

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide (CID 66906502) is 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cn(C)cn2)sc2ccccc12.
What is the InChIKey of 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide?
The InChIKey is QXFGFYUHVMZARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S2/c1-14-17-5-3-4-6-18(17)31-20(14)27(32(28,29)19-12-26(2)13-25-19)11-15-7-9-16(10-8-15)30-21(22,23)24/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide?
1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide has a molecular weight of 481.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide is sourced from PubChem (CID 66906502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).