N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide

C19H22BrN5O2S2 — CID 76641653

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide
SMILESCCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(C2NNNN2)cc1
InChIInChI=1S/C19H22BrN5O2S2/c1-2-3-12-25(19-17(20)15-6-4-5-7-16(15)28-19)29(26,27)14-10-8-13(9-11-14)18-21-23-24-22-18/h4-11,18,21-24H,2-3,12H2,1H3
InChIKeyIWKUIXUENGZSGA-UHFFFAOYSA-N
MW496.46 g/mol
LogP3.77
Rot. Bonds7

About N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide

N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide (PubChem CID 76641653) has the molecular formula C19H22BrN5O2S2 and a molecular weight of 496.46 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide
PubChem CID76641653
Molecular FormulaC19H22BrN5O2S2
Molecular Weight496.46 g/mol
Exact Mass495.04
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide
SMILESCCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(C2NNNN2)cc1
InChIInChI=1S/C19H22BrN5O2S2/c1-2-3-12-25(19-17(20)15-6-4-5-7-16(15)28-19)29(26,27)14-10-8-13(9-11-14)18-21-23-24-22-18/h4-11,18,21-24H,2-3,12H2,1H3
InChIKeyIWKUIXUENGZSGA-UHFFFAOYSA-N
XLogP3.77
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid
CID 66907444
N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 66907122
N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione
CID 88861217
4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid
CID 66906908
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-(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-(pyridin-4-ylmethyl)benzenesulfonamide
CID 66906844
4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907092
N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 66907960
4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid
CID 66907374
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 66907283

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide (CID 76641653) is N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide is CCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(C2NNNN2)cc1.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide?
The InChIKey is IWKUIXUENGZSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2S2/c1-2-3-12-25(19-17(20)15-6-4-5-7-16(15)28-19)29(26,27)14-10-8-13(9-11-14)18-21-23-24-22-18/h4-11,18,21-24H,2-3,12H2,1H3.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide has a molecular weight of 496.46 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 76641653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).