3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide

C15H13BrN2O3S2 — CID 4816108

IUPAC3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)cc1Br
InChIInChI=1S/C15H13BrN2O3S2/c1-9-17-13-5-3-10(7-15(13)22-9)18-23(19,20)11-4-6-14(21-2)12(16)8-11/h3-8,18H,1-2H3
InChIKeyFDWKLDLZFPNZAV-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.18
Rot. Bonds4

About 3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide

3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide (PubChem CID 4816108) has the molecular formula C15H13BrN2O3S2 and a molecular weight of 413.32 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide
PubChem CID4816108
Molecular FormulaC15H13BrN2O3S2
Molecular Weight413.32 g/mol
Exact Mass411.96
IUPAC Name3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)cc1Br
InChIInChI=1S/C15H13BrN2O3S2/c1-9-17-13-5-3-10(7-15(13)22-9)18-23(19,20)11-4-6-14(21-2)12(16)8-11/h3-8,18H,1-2H3
InChIKeyFDWKLDLZFPNZAV-UHFFFAOYSA-N
XLogP4.18
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide
CID 46534623
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 2118309
3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 39361432
N-(2-methyl-1,3-benzothiazol-6-yl)-4-propylbenzenesulfonamide
CID 59018198
N-[4-(6-methoxypyridazin-3-yl)phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 7553647
5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2-methoxybenzenesulfonamide
CID 4832626
N-ethyl-4-methoxy-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfamoyl]benzamide
CID 30152972
3-bromo-4-methoxy-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide
CID 38943715
3,4-dimethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 2821932
3-bromo-N-(2,3-dihydro-1H-inden-5-yl)-4-methoxybenzenesulfonamide
CID 4816110
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 58839440
3-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 1345813

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide (CID 4816108) is 3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The InChIKey is FDWKLDLZFPNZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3S2/c1-9-17-13-5-3-10(7-15(13)22-9)18-23(19,20)11-4-6-14(21-2)12(16)8-11/h3-8,18H,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide has a molecular weight of 413.32 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 4816108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).