2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide

C14H17BrF2N2O2S2 — CID 164875057

IUPAC2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide
SMILESCN1c2ccc(S(=O)(=O)NC3CCC(F)(F)CC3)cc2SC1Br
InChIInChI=1S/C14H17BrF2N2O2S2/c1-19-11-3-2-10(8-12(11)22-13(19)15)23(20,21)18-9-4-6-14(16,17)7-5-9/h2-3,8-9,13,18H,4-7H2,1H3
InChIKeyJSUKYFVYECUKSL-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.76
Rot. Bonds3

About 2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide

2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide (PubChem CID 164875057) has the molecular formula C14H17BrF2N2O2S2 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide
PubChem CID164875057
Molecular FormulaC14H17BrF2N2O2S2
Molecular Weight427.34 g/mol
Exact Mass425.99
IUPAC Name2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide
SMILESCN1c2ccc(S(=O)(=O)NC3CCC(F)(F)CC3)cc2SC1Br
InChIInChI=1S/C14H17BrF2N2O2S2/c1-19-11-3-2-10(8-12(11)22-13(19)15)23(20,21)18-9-4-6-14(16,17)7-5-9/h2-3,8-9,13,18H,4-7H2,1H3
InChIKeyJSUKYFVYECUKSL-UHFFFAOYSA-N
XLogP3.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide
CID 164875084
4-acetyl-N-cyclopropyl-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283671
4-(bromomethyl)-N-(4,4-dimethylcyclohexyl)benzenesulfonamide
CID 65481434
4-amino-3-chloro-N-(4,4-dimethylcyclohexyl)benzenesulfonamide
CID 115330142
3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide
CID 118470462
1-methyl-N-(1-methylpyrrolidin-3-yl)-2-oxo-3H-indole-5-sulfonamide
CID 110737671
N-cyclooctyl-1-methyl-2-oxo-3-propan-2-ylideneindole-5-sulfonamide
CID 50760091
3,4-difluoro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 22772626
3-amino-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 43373442
(2R)-N-cyclohexyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864579
N-cyclooctyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886497
4-bromo-N-cyclobutyl-3-(trifluoromethyl)benzenesulfonamide
CID 165368850

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide (CID 164875057) is 2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide is CN1c2ccc(S(=O)(=O)NC3CCC(F)(F)CC3)cc2SC1Br.
What is the InChIKey of 2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide?
The InChIKey is JSUKYFVYECUKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N2O2S2/c1-19-11-3-2-10(8-12(11)22-13(19)15)23(20,21)18-9-4-6-14(16,17)7-5-9/h2-3,8-9,13,18H,4-7H2,1H3.
What are the key properties of 2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide?
2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide has a molecular weight of 427.34 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 164875057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).