N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide

C25H24N2O5S2 — CID 41324457

IUPACN-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccccc2)c2nc3cc(OC)ccc3s2)cc1
InChIInChI=1S/C25H24N2O5S2/c1-31-19-8-11-21(12-9-19)34(29,30)15-14-24(28)27(17-18-6-4-3-5-7-18)25-26-22-16-20(32-2)10-13-23(22)33-25/h3-13,16H,14-15,17H2,1-2H3
InChIKeyZZJLGLMHFWZQDZ-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.71
Rot. Bonds9

About N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide

N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide (PubChem CID 41324457) has the molecular formula C25H24N2O5S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
PubChem CID41324457
Molecular FormulaC25H24N2O5S2
Molecular Weight496.61 g/mol
Exact Mass496.11
IUPAC NameN-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccccc2)c2nc3cc(OC)ccc3s2)cc1
InChIInChI=1S/C25H24N2O5S2/c1-31-19-8-11-21(12-9-19)34(29,30)15-14-24(28)27(17-18-6-4-3-5-7-18)25-26-22-16-20(32-2)10-13-23(22)33-25/h3-13,16H,14-15,17H2,1-2H3
InChIKeyZZJLGLMHFWZQDZ-UHFFFAOYSA-N
XLogP4.71
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 18581957
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
CID 41318952
4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273295
N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318951
N-benzyl-4-ethylsulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 18581952
3-(4-chlorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41055676
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41274050
3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41110325
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 41116137
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615805
N-benzyl-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 18581958
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323194

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?
The IUPAC name of N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide (CID 41324457) is N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide.
What is the SMILES notation for N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?
The canonical SMILES for N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide is COc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccccc2)c2nc3cc(OC)ccc3s2)cc1.
What is the InChIKey of N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?
The InChIKey is ZZJLGLMHFWZQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S2/c1-31-19-8-11-21(12-9-19)34(29,30)15-14-24(28)27(17-18-6-4-3-5-7-18)25-26-22-16-20(32-2)10-13-23(22)33-25/h3-13,16H,14-15,17H2,1-2H3.
What are the key properties of N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide has a molecular weight of 496.61 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 41324457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).