4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid

C19H19BrN2O4S2 — CID 66906908

IUPAC4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid
SMILESCN(C)CCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19BrN2O4S2/c1-21(2)11-12-22(18-17(20)15-5-3-4-6-16(15)27-18)28(25,26)14-9-7-13(8-10-14)19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyZTNPCILAEKBVAA-UHFFFAOYSA-N
MW483.41 g/mol
LogP4.12
Rot. Bonds7

About 4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid

4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid (PubChem CID 66906908) has the molecular formula C19H19BrN2O4S2 and a molecular weight of 483.41 g/mol. Its IUPAC name is 4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid
PubChem CID66906908
Molecular FormulaC19H19BrN2O4S2
Molecular Weight483.41 g/mol
Exact Mass482.00
IUPAC Name4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid
SMILESCN(C)CCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19BrN2O4S2/c1-21(2)11-12-22(18-17(20)15-5-3-4-6-16(15)27-18)28(25,26)14-9-7-13(8-10-14)19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyZTNPCILAEKBVAA-UHFFFAOYSA-N
XLogP4.12
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid
CID 66907444
4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid
CID 66907374
N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 66907122
N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide
CID 91010360
4-amino-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907339
methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate
CID 66907336
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 66907283
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-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 66907960
4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907092
3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine
CID 66907636

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid (CID 66906908) is 4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid is CN(C)CCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid?
The InChIKey is ZTNPCILAEKBVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S2/c1-21(2)11-12-22(18-17(20)15-5-3-4-6-16(15)27-18)28(25,26)14-9-7-13(8-10-14)19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid?
4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid has a molecular weight of 483.41 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 66906908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).