N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide

C22H17BrF2N2O4S2 — CID 177357620

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ccc(CN(c2nc3ccc(Br)cc3s2)S(=O)(=O)c2ccc(F)cc2F)c(OC)c1
InChIInChI=1S/C22H17BrF2N2O4S2/c1-30-16-6-3-13(19(11-16)31-2)12-27(22-26-18-7-4-14(23)9-20(18)32-22)33(28,29)21-8-5-15(24)10-17(21)25/h3-11H,12H2,1-2H3
InChIKeyRRHOMYNDGGQKPS-UHFFFAOYSA-N
MW555.42 g/mol
LogP5.75
Rot. Bonds7

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide (PubChem CID 177357620) has the molecular formula C22H17BrF2N2O4S2 and a molecular weight of 555.42 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide
PubChem CID177357620
Molecular FormulaC22H17BrF2N2O4S2
Molecular Weight555.42 g/mol
Exact Mass553.98
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ccc(CN(c2nc3ccc(Br)cc3s2)S(=O)(=O)c2ccc(F)cc2F)c(OC)c1
InChIInChI=1S/C22H17BrF2N2O4S2/c1-30-16-6-3-13(19(11-16)31-2)12-27(22-26-18-7-4-14(23)9-20(18)32-22)33(28,29)21-8-5-15(24)10-17(21)25/h3-11H,12H2,1-2H3
InChIKeyRRHOMYNDGGQKPS-UHFFFAOYSA-N
XLogP5.75
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.42
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide (CID 177357620) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide is COc1ccc(CN(c2nc3ccc(Br)cc3s2)S(=O)(=O)c2ccc(F)cc2F)c(OC)c1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is RRHOMYNDGGQKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF2N2O4S2/c1-30-16-6-3-13(19(11-16)31-2)12-27(22-26-18-7-4-14(23)9-20(18)32-22)33(28,29)21-8-5-15(24)10-17(21)25/h3-11H,12H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 555.42 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 177357620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).