4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

C24H32ClN3O5S3 — CID 44947867

IUPAC4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2ccc(S(C)(=O)=O)cc2s1.Cl
InChIInChI=1S/C24H31N3O5S3.ClH/c1-4-26(5-2)15-16-27(23(28)12-9-17-35(31,32)19-10-7-6-8-11-19)24-25-21-14-13-20(34(3,29)30)18-22(21)33-24;/h6-8,10-11,13-14,18H,4-5,9,12,15-17H2,1-3H3;1H
InChIKeyAUZBLOBQJXAEMK-UHFFFAOYSA-N
MW574.19 g/mol
LogP4.05
Rot. Bonds12

About 4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 44947867) has the molecular formula C24H32ClN3O5S3 and a molecular weight of 574.19 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
PubChem CID44947867
Molecular FormulaC24H32ClN3O5S3
Molecular Weight574.19 g/mol
Exact Mass573.12
IUPAC Name4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2ccc(S(C)(=O)=O)cc2s1.Cl
InChIInChI=1S/C24H31N3O5S3.ClH/c1-4-26(5-2)15-16-27(23(28)12-9-17-35(31,32)19-10-7-6-8-11-19)24-25-21-14-13-20(34(3,29)30)18-22(21)33-24;/h6-8,10-11,13-14,18H,4-5,9,12,15-17H2,1-3H3;1H
InChIKeyAUZBLOBQJXAEMK-UHFFFAOYSA-N
XLogP4.05
TPSA104.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.19
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 16808536
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
CID 41272759
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585670
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41272939
4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide
CID 41272636
3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 44947976
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)propanamide
CID 24892119
2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928108
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 41044870
N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)furan-2-carboxamide;hydrochloride
CID 18589767
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 18563957
N-[2-(diethylamino)ethyl]-2,3-dimethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947831

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The IUPAC name of 4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 44947867) is 4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The canonical SMILES for 4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is CCN(CC)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2ccc(S(C)(=O)=O)cc2s1.Cl.
What is the InChIKey of 4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The InChIKey is AUZBLOBQJXAEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S3.ClH/c1-4-26(5-2)15-16-27(23(28)12-9-17-35(31,32)19-10-7-6-8-11-19)24-25-21-14-13-20(34(3,29)30)18-22(21)33-24;/h6-8,10-11,13-14,18H,4-5,9,12,15-17H2,1-3H3;1H.
What are the key properties of 4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 574.19 g/mol, XLogP of 4.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 44947867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).