N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide

C16H11BrF3NO3S2 — CID 3688444

IUPACN-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1csc2ccccc12)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C16H11BrF3NO3S2/c17-11-5-6-15(13(7-11)24-16(18,19)20)26(22,23)21-8-10-9-25-14-4-2-1-3-12(10)14/h1-7,9,21H,8H2
InChIKeyHHOSHQPUKDLTMR-UHFFFAOYSA-N
MW466.30 g/mol
LogP5.04
Rot. Bonds5

About N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide

N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 3688444) has the molecular formula C16H11BrF3NO3S2 and a molecular weight of 466.30 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID3688444
Molecular FormulaC16H11BrF3NO3S2
Molecular Weight466.30 g/mol
Exact Mass464.93
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1csc2ccccc12)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C16H11BrF3NO3S2/c17-11-5-6-15(13(7-11)24-16(18,19)20)26(22,23)21-8-10-9-25-14-4-2-1-3-12(10)14/h1-7,9,21H,8H2
InChIKeyHHOSHQPUKDLTMR-UHFFFAOYSA-N
XLogP5.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(2-chlorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 3753093
4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid
CID 174461910
N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide
CID 3408340
4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3866448
4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3768511
N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3859291
4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3861912
tert-butyl N-[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 162639899
4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 74227940
N-[(2-fluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 31068795
N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 3874820

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide (CID 3688444) is N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCc1csc2ccccc12)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is HHOSHQPUKDLTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NO3S2/c17-11-5-6-15(13(7-11)24-16(18,19)20)26(22,23)21-8-10-9-25-14-4-2-1-3-12(10)14/h1-7,9,21H,8H2.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 466.30 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 3688444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).