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

C26H24BrF3N2O3S2 — CID 46830888

IUPAC2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCN(CCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1Br)Cc1ccccc1
InChIInChI=1S/C26H24BrF3N2O3S2/c1-31(17-19-7-3-2-4-8-19)15-16-37(33,34)32(25-24(27)22-9-5-6-10-23(22)36-25)18-20-11-13-21(14-12-20)35-26(28,29)30/h2-14H,15-18H2,1H3
InChIKeyLCQLTSIGRBKIML-UHFFFAOYSA-N
MW613.52 g/mol
LogP7.03
Rot. Bonds10

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

2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (PubChem CID 46830888) has the molecular formula C26H24BrF3N2O3S2 and a molecular weight of 613.52 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
PubChem CID46830888
Molecular FormulaC26H24BrF3N2O3S2
Molecular Weight613.52 g/mol
Exact Mass612.04
IUPAC Name2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESCN(CCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1Br)Cc1ccccc1
InChIInChI=1S/C26H24BrF3N2O3S2/c1-31(17-19-7-3-2-4-8-19)15-16-37(33,34)32(25-24(27)22-9-5-6-10-23(22)36-25)18-20-11-13-21(14-12-20)35-26(28,29)30/h2-14H,15-18H2,1H3
InChIKeyLCQLTSIGRBKIML-UHFFFAOYSA-N
XLogP7.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.52
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833202
2-(dipropylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46831189
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 66907234
N-(3-bromo-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907187
N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46834643
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-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
N-(3-methyl-1-benzothiophen-2-yl)-4-(2H-tetrazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907218
1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-4-sulfonamide
CID 66906502

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (CID 46830888) is 2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is CN(CCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1Br)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The InChIKey is LCQLTSIGRBKIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF3N2O3S2/c1-31(17-19-7-3-2-4-8-19)15-16-37(33,34)32(25-24(27)22-9-5-6-10-23(22)36-25)18-20-11-13-21(14-12-20)35-26(28,29)30/h2-14H,15-18H2,1H3.
What are the key properties of 2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide has a molecular weight of 613.52 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 46830888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).