3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid

C21H23NO4S2 — CID 166377822

IUPAC3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
SMILESCCC(C)(C)C(NS(=O)(=O)c1c(C(=O)O)sc2ccccc12)c1ccccc1
InChIInChI=1S/C21H23NO4S2/c1-4-21(2,3)19(14-10-6-5-7-11-14)22-28(25,26)18-15-12-8-9-13-16(15)27-17(18)20(23)24/h5-13,19,22H,4H2,1-3H3,(H,23,24)
InChIKeyGYUZQEYTPSRCNP-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.06
Rot. Bonds7

About 3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid

3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 166377822) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
PubChem CID166377822
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC Name3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
SMILESCCC(C)(C)C(NS(=O)(=O)c1c(C(=O)O)sc2ccccc12)c1ccccc1
InChIInChI=1S/C21H23NO4S2/c1-4-21(2,3)19(14-10-6-5-7-11-14)22-28(25,26)18-15-12-8-9-13-16(15)27-17(18)20(23)24/h5-13,19,22H,4H2,1-3H3,(H,23,24)
InChIKeyGYUZQEYTPSRCNP-UHFFFAOYSA-N
XLogP5.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889142
3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 83178795
3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888560
methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 16832037
3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 63889346
3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888952
3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888953
sodium 2-carboxy-1-benzothiophene-3-sulfonate
CID 23714405
3-(cyclobutylmethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889736
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230918
3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888948
3-(propylamino)-1-benzothiophene-2-carboxylic acid
CID 122440470

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid (CID 166377822) is 3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid is CCC(C)(C)C(NS(=O)(=O)c1c(C(=O)O)sc2ccccc12)c1ccccc1.
What is the InChIKey of 3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is GYUZQEYTPSRCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-4-21(2,3)19(14-10-6-5-7-11-14)22-28(25,26)18-15-12-8-9-13-16(15)27-17(18)20(23)24/h5-13,19,22H,4H2,1-3H3,(H,23,24).
What are the key properties of 3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid?
3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 417.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 166377822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).