4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C17H13Br2F3N2O2S2 — CID 66907092

IUPAC4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(CCC(F)(F)F)c2sc3ccccc3c2Br)cc1Br
InChIInChI=1S/C17H13Br2F3N2O2S2/c18-12-9-10(5-6-13(12)23)28(25,26)24(8-7-17(20,21)22)16-15(19)11-3-1-2-4-14(11)27-16/h1-6,9H,7-8,23H2
InChIKeyZGLVGWCIXGLKJL-UHFFFAOYSA-N
MW558.24 g/mol
LogP6.16
Rot. Bonds5

About 4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 66907092) has the molecular formula C17H13Br2F3N2O2S2 and a molecular weight of 558.24 g/mol. Its IUPAC name is 4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID66907092
Molecular FormulaC17H13Br2F3N2O2S2
Molecular Weight558.24 g/mol
Exact Mass555.87
IUPAC Name4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(CCC(F)(F)F)c2sc3ccccc3c2Br)cc1Br
InChIInChI=1S/C17H13Br2F3N2O2S2/c18-12-9-10(5-6-13(12)23)28(25,26)24(8-7-17(20,21)22)16-15(19)11-3-1-2-4-14(11)27-16/h1-6,9H,7-8,23H2
InChIKeyZGLVGWCIXGLKJL-UHFFFAOYSA-N
XLogP6.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.24
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907339
N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 66907122
4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid
CID 66907444
4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid
CID 66906908
N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide
CID 91010360
N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 77215408
N-(3-bromo-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907187
N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide
CID 66907971
4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid
CID 66907374
N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide
CID 76641653
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 66906844
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 66907283

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 66907092) is 4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)N(CCC(F)(F)F)c2sc3ccccc3c2Br)cc1Br.
What is the InChIKey of 4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is ZGLVGWCIXGLKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2F3N2O2S2/c18-12-9-10(5-6-13(12)23)28(25,26)24(8-7-17(20,21)22)16-15(19)11-3-1-2-4-14(11)27-16/h1-6,9H,7-8,23H2.
What are the key properties of 4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 558.24 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 66907092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).