N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide

C16H15BrN2O2S2 — CID 8801960

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O2S2/c1-11(16-18-14-5-3-4-6-15(14)22-16)19(2)23(20,21)13-9-7-12(17)8-10-13/h3-11H,1-2H3/t11-/m1/s1
InChIKeyPBJJJCXOFAZDOY-LLVKDONJSA-N
MW411.35 g/mol
LogP4.44
Rot. Bonds4

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide (PubChem CID 8801960) has the molecular formula C16H15BrN2O2S2 and a molecular weight of 411.35 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
PubChem CID8801960
Molecular FormulaC16H15BrN2O2S2
Molecular Weight411.35 g/mol
Exact Mass409.98
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O2S2/c1-11(16-18-14-5-3-4-6-15(14)22-16)19(2)23(20,21)13-9-7-12(17)8-10-13/h3-11H,1-2H3/t11-/m1/s1
InChIKeyPBJJJCXOFAZDOY-LLVKDONJSA-N
XLogP4.44
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 8801949
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 8802002
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 46451612
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide
CID 8802123
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8802221
3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide
CID 46452847
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,2,5-trimethylbenzenesulfonamide
CID 8802278
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8802288
N-[1-(4-bromophenyl)ethyl]-N-methylbenzenesulfonamide
CID 102147308
6-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]pyridine-3-sulfonamide
CID 9030415
4-bromo-N-[1-(3-chlorophenyl)ethyl]-N-methylbenzenesulfonamide
CID 61068098
4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide
CID 9025721

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide (CID 8801960) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide is C[C@H](c1nc2ccccc2s1)N(C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide?
The InChIKey is PBJJJCXOFAZDOY-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15BrN2O2S2/c1-11(16-18-14-5-3-4-6-15(14)22-16)19(2)23(20,21)13-9-7-12(17)8-10-13/h3-11H,1-2H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide has a molecular weight of 411.35 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide is sourced from PubChem (CID 8801960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).