3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide

C18H18N2O3S2 — CID 46452847

IUPAC3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N(C)C(C)c2nc3ccccc3s2)c1
InChIInChI=1S/C18H18N2O3S2/c1-12(18-19-16-9-4-5-10-17(16)24-18)20(3)25(22,23)15-8-6-7-14(11-15)13(2)21/h4-12H,1-3H3
InChIKeyRQFVBPAIGVMJSA-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.88
Rot. Bonds5

About 3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide

3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide (PubChem CID 46452847) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide
PubChem CID46452847
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N(C)C(C)c2nc3ccccc3s2)c1
InChIInChI=1S/C18H18N2O3S2/c1-12(18-19-16-9-4-5-10-17(16)24-18)20(3)25(22,23)15-8-6-7-14(11-15)13(2)21/h4-12H,1-3H3
InChIKeyRQFVBPAIGVMJSA-UHFFFAOYSA-N
XLogP3.88
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 43021359
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 41104946
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-[(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
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,2,5-trimethylbenzenesulfonamide
CID 8802278
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 8802002
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8802288
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 25391439
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 45354760
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide
CID 25493934

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide (CID 46452847) is 3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)N(C)C(C)c2nc3ccccc3s2)c1.
What is the InChIKey of 3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide?
The InChIKey is RQFVBPAIGVMJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-12(18-19-16-9-4-5-10-17(16)24-18)20(3)25(22,23)15-8-6-7-14(11-15)13(2)21/h4-12H,1-3H3.
What are the key properties of 3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide?
3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide has a molecular weight of 374.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 46452847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).