N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride

C21H26ClN3O3S2 — CID 44927861

IUPACN-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccccc2s1.Cl
InChIInChI=1S/C21H25N3O3S2.ClH/c1-4-23(5-2)14-15-24(21-22-18-8-6-7-9-19(18)28-21)20(25)16-10-12-17(13-11-16)29(3,26)27;/h6-13H,4-5,14-15H2,1-3H3;1H
InChIKeyNNWZOHYFJOYSEM-UHFFFAOYSA-N
MW468.04 g/mol
LogP4.11
Rot. Bonds8

About N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride

N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride (PubChem CID 44927861) has the molecular formula C21H26ClN3O3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
PubChem CID44927861
Molecular FormulaC21H26ClN3O3S2
Molecular Weight468.04 g/mol
Exact Mass467.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccccc2s1.Cl
InChIInChI=1S/C21H25N3O3S2.ClH/c1-4-23(5-2)14-15-24(21-22-18-8-6-7-9-19(18)28-21)20(25)16-10-12-17(13-11-16)29(3,26)27;/h6-13H,4-5,14-15H2,1-3H3;1H
InChIKeyNNWZOHYFJOYSEM-UHFFFAOYSA-N
XLogP4.11
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 44922718
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993650
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41045415
N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922796
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide
CID 7580125
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743
N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922800
N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922735
4-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41003908
N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 41045503
N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide
CID 7577360
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]naphthalene-2-carboxamide
CID 41026972

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride (CID 44927861) is N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccccc2s1.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride?
The InChIKey is NNWZOHYFJOYSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2.ClH/c1-4-23(5-2)14-15-24(21-22-18-8-6-7-9-19(18)28-21)20(25)16-10-12-17(13-11-16)29(3,26)27;/h6-13H,4-5,14-15H2,1-3H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride has a molecular weight of 468.04 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44927861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).