N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

C16H15BrN2O3S2 — CID 100728487

IUPACN-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3Br)ccc21
InChIInChI=1S/C16H15BrN2O3S2/c1-10(2)19-14-8-7-11(9-15(14)23-16(19)20)24(21,22)18-13-6-4-3-5-12(13)17/h3-10,18H,1-2H3
InChIKeyJIPALTHPICTLKB-UHFFFAOYSA-N
MW427.35 g/mol
LogP4.21
Rot. Bonds4

About N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100728487) has the molecular formula C16H15BrN2O3S2 and a molecular weight of 427.35 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
PubChem CID100728487
Molecular FormulaC16H15BrN2O3S2
Molecular Weight427.35 g/mol
Exact Mass425.97
IUPAC NameN-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3Br)ccc21
InChIInChI=1S/C16H15BrN2O3S2/c1-10(2)19-14-8-7-11(9-15(14)23-16(19)20)24(21,22)18-13-6-4-3-5-12(13)17/h3-10,18H,1-2H3
InChIKeyJIPALTHPICTLKB-UHFFFAOYSA-N
XLogP4.21
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728280
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
N-(3,5-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728193
N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729347
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100732919
N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730465
N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754283
2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730787
N-[(1R)-1-(2-methylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733682
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729480
2-oxo-N-(1-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207567
N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100731983

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100728487) is N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3Br)ccc21.
What is the InChIKey of N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is JIPALTHPICTLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S2/c1-10(2)19-14-8-7-11(9-15(14)23-16(19)20)24(21,22)18-13-6-4-3-5-12(13)17/h3-10,18H,1-2H3.
What are the key properties of N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 427.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100728487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).