N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide

C17H14BrF2NO2S2 — CID 66906922

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1Br
InChIInChI=1S/C17H14BrF2NO2S2/c1-2-25(22,23)21(10-11-7-8-13(19)14(20)9-11)17-16(18)12-5-3-4-6-15(12)24-17/h3-9H,2,10H2,1H3
InChIKeyHFXYPHHOPLKQNM-UHFFFAOYSA-N
MW446.34 g/mol
LogP5.30
Rot. Bonds5

About N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide

N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide (PubChem CID 66906922) has the molecular formula C17H14BrF2NO2S2 and a molecular weight of 446.34 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide
PubChem CID66906922
Molecular FormulaC17H14BrF2NO2S2
Molecular Weight446.34 g/mol
Exact Mass444.96
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1Br
InChIInChI=1S/C17H14BrF2NO2S2/c1-2-25(22,23)21(10-11-7-8-13(19)14(20)9-11)17-16(18)12-5-3-4-6-15(12)24-17/h3-9H,2,10H2,1H3
InChIKeyHFXYPHHOPLKQNM-UHFFFAOYSA-N
XLogP5.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.34
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide (CID 66906922) is N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide is CCS(=O)(=O)N(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1Br.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide?
The InChIKey is HFXYPHHOPLKQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2NO2S2/c1-2-25(22,23)21(10-11-7-8-13(19)14(20)9-11)17-16(18)12-5-3-4-6-15(12)24-17/h3-9H,2,10H2,1H3.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide has a molecular weight of 446.34 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide is sourced from PubChem (CID 66906922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).