3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide

C25H24N2O4S2 — CID 41110325

IUPAC3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCCOc1ccc2nc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1
InChIInChI=1S/C25H24N2O4S2/c1-2-31-20-13-14-22-23(17-20)32-25(26-22)27(18-19-9-5-3-6-10-19)24(28)15-16-33(29,30)21-11-7-4-8-12-21/h3-14,17H,2,15-16,18H2,1H3
InChIKeyQOGZSNZVLHLHQE-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.09
Rot. Bonds9

About 3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide

3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 41110325) has the molecular formula C25H24N2O4S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
PubChem CID41110325
Molecular FormulaC25H24N2O4S2
Molecular Weight480.61 g/mol
Exact Mass480.12
IUPAC Name3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCCOc1ccc2nc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1
InChIInChI=1S/C25H24N2O4S2/c1-2-31-20-13-14-22-23(17-20)32-25(26-22)27(18-19-9-5-3-6-10-19)24(28)15-16-33(29,30)21-11-7-4-8-12-21/h3-14,17H,2,15-16,18H2,1H3
InChIKeyQOGZSNZVLHLHQE-UHFFFAOYSA-N
XLogP5.09
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 18581957
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615810
4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273295
N-benzyl-3-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 56501884
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide
CID 52866242
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324457
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 41110183
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41274050
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41340207
N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 2449845
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615805
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 16808536

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide (CID 41110325) is 3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide is CCOc1ccc2nc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is QOGZSNZVLHLHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S2/c1-2-31-20-13-14-22-23(17-20)32-25(26-22)27(18-19-9-5-3-6-10-19)24(28)15-16-33(29,30)21-11-7-4-8-12-21/h3-14,17H,2,15-16,18H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?
3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 480.61 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 41110325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).