N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide

C18H17FN2O4S2 — CID 7544287

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCCOc1ccc2nc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C18H17FN2O4S2/c1-2-25-13-5-8-15-16(11-13)26-18(20-15)21-17(22)9-10-27(23,24)14-6-3-12(19)4-7-14/h3-8,11H,2,9-10H2,1H3,(H,20,21,22)
InChIKeyQRZLWNGWQYFKDZ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.64
Rot. Bonds7

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide (PubChem CID 7544287) has the molecular formula C18H17FN2O4S2 and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
PubChem CID7544287
Molecular FormulaC18H17FN2O4S2
Molecular Weight408.48 g/mol
Exact Mass408.06
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCCOc1ccc2nc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C18H17FN2O4S2/c1-2-25-13-5-8-15-16(11-13)26-18(20-15)21-17(22)9-10-27(23,24)14-6-3-12(19)4-7-14/h3-8,11H,2,9-10H2,1H3,(H,20,21,22)
InChIKeyQRZLWNGWQYFKDZ-UHFFFAOYSA-N
XLogP3.64
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 18076696
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615141
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524891
3-(4-fluorophenyl)sulfonyl-N'-(6-methoxy-1,3-benzothiazol-2-yl)propanehydrazide
CID 7600479
3-(benzenesulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 6484634
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 17154199
3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 19584138
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 41323629
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide (CID 7544287) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide is CCOc1ccc2nc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
The InChIKey is QRZLWNGWQYFKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S2/c1-2-25-13-5-8-15-16(11-13)26-18(20-15)21-17(22)9-10-27(23,24)14-6-3-12(19)4-7-14/h3-8,11H,2,9-10H2,1H3,(H,20,21,22).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide has a molecular weight of 408.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 7544287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).