4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide

C25H24N2O4S2 — CID 41273295

IUPAC4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCOc1ccc2nc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1
InChIInChI=1S/C25H24N2O4S2/c1-31-20-14-15-22-23(17-20)32-25(26-22)27(18-19-9-4-2-5-10-19)24(28)13-8-16-33(29,30)21-11-6-3-7-12-21/h2-7,9-12,14-15,17H,8,13,16,18H2,1H3
InChIKeyMLUYRSXSRDWDLP-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.09
Rot. Bonds9

About 4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide

4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 41273295) has the molecular formula C25H24N2O4S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
PubChem CID41273295
Molecular FormulaC25H24N2O4S2
Molecular Weight480.61 g/mol
Exact Mass480.12
IUPAC Name4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCOc1ccc2nc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1
InChIInChI=1S/C25H24N2O4S2/c1-31-20-14-15-22-23(17-20)32-25(26-22)27(18-19-9-4-2-5-10-19)24(28)13-8-16-33(29,30)21-11-6-3-7-12-21/h2-7,9-12,14-15,17H,8,13,16,18H2,1H3
InChIKeyMLUYRSXSRDWDLP-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-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-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615805
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324457
N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 2449845
N-benzyl-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 18581958
3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 43963535
N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318951
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 52893645
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319061
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 4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide (CID 41273295) is 4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide is COc1ccc2nc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1.
What is the InChIKey of 4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is MLUYRSXSRDWDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S2/c1-31-20-14-15-22-23(17-20)32-25(26-22)27(18-19-9-4-2-5-10-19)24(28)13-8-16-33(29,30)21-11-6-3-7-12-21/h2-7,9-12,14-15,17H,8,13,16,18H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide 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 4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 41273295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).