N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

C26H33F3N2O3S2 — CID 46834643

IUPACN-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCCCN(CCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C)CC(C)C
InChIInChI=1S/C26H33F3N2O3S2/c1-5-14-30(17-19(2)3)15-16-36(32,33)31(25-20(4)23-8-6-7-9-24(23)35-25)18-21-10-12-22(13-11-21)34-26(27,28)29/h6-13,19H,5,14-18H2,1-4H3
InChIKeyJBQBQAZAVRNJTG-UHFFFAOYSA-N
MW542.69 g/mol
LogP6.81
Rot. Bonds12

About N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (PubChem CID 46834643) has the molecular formula C26H33F3N2O3S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
PubChem CID46834643
Molecular FormulaC26H33F3N2O3S2
Molecular Weight542.69 g/mol
Exact Mass542.19
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCCCN(CCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C)CC(C)C
InChIInChI=1S/C26H33F3N2O3S2/c1-5-14-30(17-19(2)3)15-16-36(32,33)31(25-20(4)23-8-6-7-9-24(23)35-25)18-21-10-12-22(13-11-21)34-26(27,28)29/h6-13,19H,5,14-18H2,1-4H3
InChIKeyJBQBQAZAVRNJTG-UHFFFAOYSA-N
XLogP6.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dipropylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46831189
2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833202
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 66907234
2-(4,4-difluoropiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833203
2-(3,5-dimethylpiperidin-1-yl)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46832054
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)-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-sulfonamide
CID 66907331
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
4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315
1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide
CID 66906502
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)-4-(2H-tetrazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907218

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (CID 46834643) is N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is CCCN(CCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C)CC(C)C.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The InChIKey is JBQBQAZAVRNJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O3S2/c1-5-14-30(17-19(2)3)15-16-36(32,33)31(25-20(4)23-8-6-7-9-24(23)35-25)18-21-10-12-22(13-11-21)34-26(27,28)29/h6-13,19H,5,14-18H2,1-4H3.
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide has a molecular weight of 542.69 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 46834643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).