N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide

C16H15BrN2O3S2 — CID 27664981

IUPACN-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C16H15BrN2O3S2/c1-19(10-16-18-12-5-3-4-6-14(12)23-16)24(20,21)15-9-11(17)7-8-13(15)22-2/h3-9H,10H2,1-2H3
InChIKeyZLTROUDIZAXRMH-UHFFFAOYSA-N
MW427.35 g/mol
LogP3.89
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide

N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 27664981) has the molecular formula C16H15BrN2O3S2 and a molecular weight of 427.35 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide
PubChem CID27664981
Molecular FormulaC16H15BrN2O3S2
Molecular Weight427.35 g/mol
Exact Mass425.97
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C16H15BrN2O3S2/c1-19(10-16-18-12-5-3-4-6-14(12)23-16)24(20,21)15-9-11(17)7-8-13(15)22-2/h3-9H,10H2,1-2H3
InChIKeyZLTROUDIZAXRMH-UHFFFAOYSA-N
XLogP3.89
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide
CID 27664967
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
CID 9189865
2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 115370364
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 43090832
N-[(5-bromo-2-methoxyphenyl)methyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 32941824
N-benzyl-5-bromo-2-methoxy-N-quinolin-3-ylbenzenesulfonamide
CID 56684284
5-bromo-2-methoxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 55352516
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 9189911
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole
CID 104631366

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide (CID 27664981) is N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is ZLTROUDIZAXRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S2/c1-19(10-16-18-12-5-3-4-6-14(12)23-16)24(20,21)15-9-11(17)7-8-13(15)22-2/h3-9H,10H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide?
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 427.35 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 27664981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).