4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide

C23H28ClN3O3S2 — CID 41272636

IUPAC4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide
SMILESCCN(CC)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C23H28ClN3O3S2/c1-3-26(4-2)15-16-27(23-25-22-19(24)12-8-13-20(22)31-23)21(28)14-9-17-32(29,30)18-10-6-5-7-11-18/h5-8,10-13H,3-4,9,14-17H2,1-2H3
InChIKeyUJHWVLLUSZGBLK-UHFFFAOYSA-N
MW494.08 g/mol
LogP4.88
Rot. Bonds11

About 4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide

4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide (PubChem CID 41272636) has the molecular formula C23H28ClN3O3S2 and a molecular weight of 494.08 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide
PubChem CID41272636
Molecular FormulaC23H28ClN3O3S2
Molecular Weight494.08 g/mol
Exact Mass493.13
IUPAC Name4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide
SMILESCCN(CC)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C23H28ClN3O3S2/c1-3-26(4-2)15-16-27(23-25-22-19(24)12-8-13-20(22)31-23)21(28)14-9-17-32(29,30)18-10-6-5-7-11-18/h5-8,10-13H,3-4,9,14-17H2,1-2H3
InChIKeyUJHWVLLUSZGBLK-UHFFFAOYSA-N
XLogP4.88
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.08
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
CID 41320160
3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide
CID 18581938
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 18585683
4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44947867
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 18563957
3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 44929258
2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928140
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41346714
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 16823032
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 44938426
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide
CID 41109878
N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323493

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide (CID 41272636) is 4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide is CCN(CC)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide?
The InChIKey is UJHWVLLUSZGBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S2/c1-3-26(4-2)15-16-27(23-25-22-19(24)12-8-13-20(22)31-23)21(28)14-9-17-32(29,30)18-10-6-5-7-11-18/h5-8,10-13H,3-4,9,14-17H2,1-2H3.
What are the key properties of 4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide?
4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide has a molecular weight of 494.08 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide is sourced from PubChem (CID 41272636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).