4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide

C13H12BrFN2O2S2 — CID 116528503

IUPAC4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2O2S2/c14-8-5-6-12(9(15)7-8)21(18,19)17-13-16-10-3-1-2-4-11(10)20-13/h5-7H,1-4H2,(H,16,17)
InChIKeyYBNRTOXGUDBCMU-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.72
Rot. Bonds3

About 4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide

4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide (PubChem CID 116528503) has the molecular formula C13H12BrFN2O2S2 and a molecular weight of 391.29 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
PubChem CID116528503
Molecular FormulaC13H12BrFN2O2S2
Molecular Weight391.29 g/mol
Exact Mass389.95
IUPAC Name4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2O2S2/c14-8-5-6-12(9(15)7-8)21(18,19)17-13-16-10-3-1-2-4-11(10)20-13/h5-7H,1-4H2,(H,16,17)
InChIKeyYBNRTOXGUDBCMU-UHFFFAOYSA-N
XLogP3.72
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 769157
4-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 1213359
5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 3323683
1-(4-fluorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 40143313
4-bromo-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2,5-difluorobenzenesulfonamide
CID 10178792
4-(4-Fluorophenyl)sulfonyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 118209398
7-(4-Fluorophenyl)sulfonyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 118209399
N-(benzo[d]thiazol-2-yl)-4-bromobenzenesulfonamide
CID 2141987
4-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3667061
3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3743741
2,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3743743
3-chloro-4-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4465851

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide (CID 116528503) is 4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is YBNRTOXGUDBCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S2/c14-8-5-6-12(9(15)7-8)21(18,19)17-13-16-10-3-1-2-4-11(10)20-13/h5-7H,1-4H2,(H,16,17).
What are the key properties of 4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide has a molecular weight of 391.29 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 116528503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).