N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

C21H16BrN3O4S2 — CID 121045467

IUPACN-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4c(Br)cccc4s3)cc2)cc1
InChIInChI=1S/C21H16BrN3O4S2/c1-29-15-9-11-16(12-10-15)31(27,28)25-14-7-5-13(6-8-14)20(26)24-21-23-19-17(22)3-2-4-18(19)30-21/h2-12,25H,1H3,(H,23,24,26)
InChIKeyBUELXDQRHOCMQJ-UHFFFAOYSA-N
MW518.41 g/mol
LogP5.12
Rot. Bonds6

About N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121045467) has the molecular formula C21H16BrN3O4S2 and a molecular weight of 518.41 g/mol. Its IUPAC name is N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
PubChem CID121045467
Molecular FormulaC21H16BrN3O4S2
Molecular Weight518.41 g/mol
Exact Mass516.98
IUPAC NameN-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4c(Br)cccc4s3)cc2)cc1
InChIInChI=1S/C21H16BrN3O4S2/c1-29-15-9-11-16(12-10-15)31(27,28)25-14-7-5-13(6-8-14)20(26)24-21-23-19-17(22)3-2-4-18(19)30-21/h2-12,25H,1H3,(H,23,24,26)
InChIKeyBUELXDQRHOCMQJ-UHFFFAOYSA-N
XLogP5.12
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(benzenesulfonamido)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 16803054
4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 121045218
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045166
N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
CID 7202695
4-[(4-methoxyphenyl)sulfamoyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 24611794
4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
CID 41235456
4-[(4-methoxyphenyl)sulfamoyl]-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 24575372
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 55953228
N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41235389
N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 7553556
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045472
4-methoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938400

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121045467) is N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4c(Br)cccc4s3)cc2)cc1.
What is the InChIKey of N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The InChIKey is BUELXDQRHOCMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4S2/c1-29-15-9-11-16(12-10-15)31(27,28)25-14-7-5-13(6-8-14)20(26)24-21-23-19-17(22)3-2-4-18(19)30-21/h2-12,25H,1H3,(H,23,24,26).
What are the key properties of N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 518.41 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121045467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).