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

C26H26N2O4S2 — CID 41273292

IUPAC4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1cccc2sc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccccc3)nc12
InChIInChI=1S/C26H26N2O4S2/c1-2-32-22-15-9-16-23-25(22)27-26(33-23)28(19-20-11-5-3-6-12-20)24(29)17-10-18-34(30,31)21-13-7-4-8-14-21/h3-9,11-16H,2,10,17-19H2,1H3
InChIKeyDKCKZKKWWCIDQZ-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.48
Rot. Bonds10

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

4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 41273292) has the molecular formula C26H26N2O4S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide
PubChem CID41273292
Molecular FormulaC26H26N2O4S2
Molecular Weight494.64 g/mol
Exact Mass494.13
IUPAC Name4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1cccc2sc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccccc3)nc12
InChIInChI=1S/C26H26N2O4S2/c1-2-32-22-15-9-16-23-25(22)27-26(33-23)28(19-20-11-5-3-6-12-20)24(29)17-10-18-34(30,31)21-13-7-4-8-14-21/h3-9,11-16H,2,10,17-19H2,1H3
InChIKeyDKCKZKKWWCIDQZ-UHFFFAOYSA-N
XLogP5.48
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318880
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087326
N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16939075
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
CID 41320160
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109734
3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide
CID 18581938
4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273295
3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41110325
N-benzyl-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109779
N-benzyl-2-(4-chlorophenoxy)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41109767
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928231
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615772

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide (CID 41273292) is 4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide is CCOc1cccc2sc(N(Cc3ccccc3)C(=O)CCCS(=O)(=O)c3ccccc3)nc12.
What is the InChIKey of 4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is DKCKZKKWWCIDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S2/c1-2-32-22-15-9-16-23-25(22)27-26(33-23)28(19-20-11-5-3-6-12-20)24(29)17-10-18-34(30,31)21-13-7-4-8-14-21/h3-9,11-16H,2,10,17-19H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide?
4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 494.64 g/mol, XLogP of 5.48, 10 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-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 41273292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).