N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide

C15H10F3NO2S2 — CID 3408340

IUPACN-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide
SMILESO=S(=O)(NCc1csc2ccccc12)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H10F3NO2S2/c16-11-5-6-13(15(18)14(11)17)23(20,21)19-7-9-8-22-12-4-2-1-3-10(9)12/h1-6,8,19H,7H2
InChIKeyBVDVIRQYELSLGU-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.80
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide

N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide (PubChem CID 3408340) has the molecular formula C15H10F3NO2S2 and a molecular weight of 357.38 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide
PubChem CID3408340
Molecular FormulaC15H10F3NO2S2
Molecular Weight357.38 g/mol
Exact Mass357.01
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide
SMILESO=S(=O)(NCc1csc2ccccc12)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H10F3NO2S2/c16-11-5-6-13(15(18)14(11)17)23(20,21)19-7-9-8-22-12-4-2-1-3-10(9)12/h1-6,8,19H,7H2
InChIKeyBVDVIRQYELSLGU-UHFFFAOYSA-N
XLogP3.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 3874820
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
CID 3688444
2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone
CID 114965639
N-[4-(1-benzothiophen-3-ylmethylsulfamoyl)phenyl]acetamide
CID 2826149
N-(1-benzothiophen-3-ylmethyl)pyrrolidine-1-sulfonamide
CID 11543908
N-(1-benzothiophen-3-ylmethyl)-2-(2-fluorophenyl)ethanamine
CID 60704446
2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 4982675
2,3,4-trifluoro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 2572415
3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid
CID 62698098
3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzamide
CID 62699985
2,3,4-trifluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502000
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline
CID 107609618

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide (CID 3408340) is N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide is O=S(=O)(NCc1csc2ccccc12)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide?
The InChIKey is BVDVIRQYELSLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO2S2/c16-11-5-6-13(15(18)14(11)17)23(20,21)19-7-9-8-22-12-4-2-1-3-10(9)12/h1-6,8,19H,7H2.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide?
N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide has a molecular weight of 357.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide is sourced from PubChem (CID 3408340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).