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

C18H20N2O3S2 — CID 8802002

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H20N2O3S2/c1-4-23-14-9-11-15(12-10-14)25(21,22)20(3)13(2)18-19-16-7-5-6-8-17(16)24-18/h5-13H,4H2,1-3H3/t13-/m1/s1
InChIKeyKQHGEOZUCZLIFQ-CYBMUJFWSA-N
MW376.50 g/mol
LogP4.08
Rot. Bonds6

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

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide (PubChem CID 8802002) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide
PubChem CID8802002
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H20N2O3S2/c1-4-23-14-9-11-15(12-10-14)25(21,22)20(3)13(2)18-19-16-7-5-6-8-17(16)24-18/h5-13H,4H2,1-3H3/t13-/m1/s1
InChIKeyKQHGEOZUCZLIFQ-CYBMUJFWSA-N
XLogP4.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
CID 8801960
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 8801949
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
CID 9469167
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694
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-(1-aminopropan-2-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 119982843
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 46451612
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8802288
6-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]pyridine-3-sulfonamide
CID 9030415

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide (CID 8802002) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide?
The InChIKey is KQHGEOZUCZLIFQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-4-23-14-9-11-15(12-10-14)25(21,22)20(3)13(2)18-19-16-7-5-6-8-17(16)24-18/h5-13H,4H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide has a molecular weight of 376.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 8802002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).