3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide

C23H22F3N3O3S2 — CID 66907781

IUPAC3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide
SMILESCc1c(N(Cc2cccc(OC(F)(F)F)c2)S(=O)(=O)CCCn2ccnc2)sc2ccccc12
InChIInChI=1S/C23H22F3N3O3S2/c1-17-20-8-2-3-9-21(20)33-22(17)29(34(30,31)13-5-11-28-12-10-27-16-28)15-18-6-4-7-19(14-18)32-23(24,25)26/h2-4,6-10,12,14,16H,5,11,13,15H2,1H3
InChIKeyIQICZLMCQIIVAP-UHFFFAOYSA-N
MW509.58 g/mol
LogP5.73
Rot. Bonds9

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

3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide (PubChem CID 66907781) has the molecular formula C23H22F3N3O3S2 and a molecular weight of 509.58 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide
PubChem CID66907781
Molecular FormulaC23H22F3N3O3S2
Molecular Weight509.58 g/mol
Exact Mass509.11
IUPAC Name3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide
SMILESCc1c(N(Cc2cccc(OC(F)(F)F)c2)S(=O)(=O)CCCn2ccnc2)sc2ccccc12
InChIInChI=1S/C23H22F3N3O3S2/c1-17-20-8-2-3-9-21(20)33-22(17)29(34(30,31)13-5-11-28-12-10-27-16-28)15-18-6-4-7-19(14-18)32-23(24,25)26/h2-4,6-10,12,14,16H,5,11,13,15H2,1H3
InChIKeyIQICZLMCQIIVAP-UHFFFAOYSA-N
XLogP5.73
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.73
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
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-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833203
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
N-(3-bromo-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907187
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-sulfonamide
CID 66907331
4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315
2-imidazol-1-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643790
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate
CID 160774252
2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46830888
N-(3-methyl-1-benzothiophen-2-yl)-4-(2H-tetrazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907218

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide?
The IUPAC name of 3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide (CID 66907781) is 3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide?
The canonical SMILES for 3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide is Cc1c(N(Cc2cccc(OC(F)(F)F)c2)S(=O)(=O)CCCn2ccnc2)sc2ccccc12.
What is the InChIKey of 3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide?
The InChIKey is IQICZLMCQIIVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S2/c1-17-20-8-2-3-9-21(20)33-22(17)29(34(30,31)13-5-11-28-12-10-27-16-28)15-18-6-4-7-19(14-18)32-23(24,25)26/h2-4,6-10,12,14,16H,5,11,13,15H2,1H3.
What are the key properties of 3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide?
3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide has a molecular weight of 509.58 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 66907781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).