N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride

C22H28ClN3O3S2 — CID 18577366

IUPACN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
SMILESCCS(=O)(=O)c1cccc(C(=O)N(CCN(C)C)c2nc3c(C)c(C)ccc3s2)c1.Cl
InChIInChI=1S/C22H27N3O3S2.ClH/c1-6-30(27,28)18-9-7-8-17(14-18)21(26)25(13-12-24(4)5)22-23-20-16(3)15(2)10-11-19(20)29-22;/h7-11,14H,6,12-13H2,1-5H3;1H
InChIKeyYOBMDCHSMAEDKR-UHFFFAOYSA-N
MW482.07 g/mol
LogP4.34
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride (PubChem CID 18577366) has the molecular formula C22H28ClN3O3S2 and a molecular weight of 482.07 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
PubChem CID18577366
Molecular FormulaC22H28ClN3O3S2
Molecular Weight482.07 g/mol
Exact Mass481.13
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
SMILESCCS(=O)(=O)c1cccc(C(=O)N(CCN(C)C)c2nc3c(C)c(C)ccc3s2)c1.Cl
InChIInChI=1S/C22H27N3O3S2.ClH/c1-6-30(27,28)18-9-7-8-17(14-18)21(26)25(13-12-24(4)5)22-23-20-16(3)15(2)10-11-19(20)29-22;/h7-11,14H,6,12-13H2,1-5H3;1H
InChIKeyYOBMDCHSMAEDKR-UHFFFAOYSA-N
XLogP4.34
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.07
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928595
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583478
3-chloro-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16834566
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928240
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44932040
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride
CID 44932195
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride
CID 18577304
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 44924424
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methylsulfonylbenzamide
CID 25319124
N-[2-(dimethylamino)ethyl]-3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41045030
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41047022
3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964148

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride (CID 18577366) is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride is CCS(=O)(=O)c1cccc(C(=O)N(CCN(C)C)c2nc3c(C)c(C)ccc3s2)c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The InChIKey is YOBMDCHSMAEDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2.ClH/c1-6-30(27,28)18-9-7-8-17(14-18)21(26)25(13-12-24(4)5)22-23-20-16(3)15(2)10-11-19(20)29-22;/h7-11,14H,6,12-13H2,1-5H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride has a molecular weight of 482.07 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 18577366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).