N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide

C16H14Cl2N2O2S2 — CID 8802123

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H14Cl2N2O2S2/c1-10(16-19-13-8-3-4-9-14(13)23-16)20(2)24(21,22)15-11(17)6-5-7-12(15)18/h3-10H,1-2H3/t10-/m0/s1
InChIKeyGASGXXHBTUPPHJ-JTQLQIEISA-N
MW401.34 g/mol
LogP4.98
Rot. Bonds4

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide (PubChem CID 8802123) has the molecular formula C16H14Cl2N2O2S2 and a molecular weight of 401.34 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide
PubChem CID8802123
Molecular FormulaC16H14Cl2N2O2S2
Molecular Weight401.34 g/mol
Exact Mass399.99
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H14Cl2N2O2S2/c1-10(16-19-13-8-3-4-9-14(13)23-16)20(2)24(21,22)15-11(17)6-5-7-12(15)18/h3-10H,1-2H3/t10-/m0/s1
InChIKeyGASGXXHBTUPPHJ-JTQLQIEISA-N
XLogP4.98
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
CID 8801960
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-4-nitrobenzenesulfonamide
CID 8801949
3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide
CID 46452847
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 8802002
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8802221
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide
CID 9469368
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide
CID 9469563
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8802288
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 9048566
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-chloro-5-methylphenoxy)-N-methylacetamide
CID 9406553

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide (CID 8802123) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide is C[C@@H](c1nc2ccccc2s1)N(C)S(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide?
The InChIKey is GASGXXHBTUPPHJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14Cl2N2O2S2/c1-10(16-19-13-8-3-4-9-14(13)23-16)20(2)24(21,22)15-11(17)6-5-7-12(15)18/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide has a molecular weight of 401.34 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 8802123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).