4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide

C22H18BrN3O3S2 — CID 41235456

IUPAC4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Br)cccc3s2)cc1
InChIInChI=1S/C22H18BrN3O3S2/c1-26(14-15-6-3-2-4-7-15)31(28,29)17-12-10-16(11-13-17)21(27)25-22-24-20-18(23)8-5-9-19(20)30-22/h2-13H,14H2,1H3,(H,24,25,27)
InChIKeyCZFCZTLYIIZWOF-UHFFFAOYSA-N
MW516.44 g/mol
LogP5.13
Rot. Bonds6

About 4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide

4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41235456) has the molecular formula C22H18BrN3O3S2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
PubChem CID41235456
Molecular FormulaC22H18BrN3O3S2
Molecular Weight516.44 g/mol
Exact Mass515.00
IUPAC Name4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Br)cccc3s2)cc1
InChIInChI=1S/C22H18BrN3O3S2/c1-26(14-15-6-3-2-4-7-15)31(28,29)17-12-10-16(11-13-17)21(27)25-22-24-20-18(23)8-5-9-19(20)30-22/h2-13H,14H2,1H3,(H,24,25,27)
InChIKeyCZFCZTLYIIZWOF-UHFFFAOYSA-N
XLogP5.13
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[benzyl(methyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41235454
N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
CID 7202695
4-[benzyl(methyl)sulfamoyl]-N-[4-[2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 4644127
4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41235075
N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045467
4-[benzyl(methyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 5056068
4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4215772
4-[cyclopentyl(methyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43947275
N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 41235488
N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22518170
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-bromobenzamide
CID 1014272
4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 4614245

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide (CID 41235456) is 4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Br)cccc3s2)cc1.
What is the InChIKey of 4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is CZFCZTLYIIZWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3S2/c1-26(14-15-6-3-2-4-7-15)31(28,29)17-12-10-16(11-13-17)21(27)25-22-24-20-18(23)8-5-9-19(20)30-22/h2-13H,14H2,1H3,(H,24,25,27).
What are the key properties of 4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide?
4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 516.44 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41235456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).