N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride

C22H28ClN3O3S2 — CID 44931867

IUPACN-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride
SMILESCCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccccc3S(C)(=O)=O)sc2c1.Cl
InChIInChI=1S/C22H27N3O3S2.ClH/c1-5-16-11-12-18-19(15-16)29-22(23-18)25(14-8-13-24(2)3)21(26)17-9-6-7-10-20(17)30(4,27)28;/h6-7,9-12,15H,5,8,13-14H2,1-4H3;1H
InChIKeyOTSVZJQMXNYRKW-UHFFFAOYSA-N
MW482.07 g/mol
LogP4.28
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride (PubChem CID 44931867) has the molecular formula C22H28ClN3O3S2 and a molecular weight of 482.07 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride
PubChem CID44931867
Molecular FormulaC22H28ClN3O3S2
Molecular Weight482.07 g/mol
Exact Mass481.13
IUPAC NameN-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride
SMILESCCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccccc3S(C)(=O)=O)sc2c1.Cl
InChIInChI=1S/C22H27N3O3S2.ClH/c1-5-16-11-12-18-19(15-16)29-22(23-18)25(14-8-13-24(2)3)21(26)17-9-6-7-10-20(17)30(4,27)28;/h6-7,9-12,15H,5,8,13-14H2,1-4H3;1H
InChIKeyOTSVZJQMXNYRKW-UHFFFAOYSA-N
XLogP4.28
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.07
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41044932
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfonylbenzamide
CID 41045417
N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931851
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
CID 44927904
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide
CID 41045379
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44923496
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-methylsulfonylbenzamide
CID 30707425
N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18577251
N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927871
N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41045088
N-[3-(dimethylamino)propyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929609
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046342

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride (CID 44931867) is N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride is CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccccc3S(C)(=O)=O)sc2c1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride?
The InChIKey is OTSVZJQMXNYRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2.ClH/c1-5-16-11-12-18-19(15-16)29-22(23-18)25(14-8-13-24(2)3)21(26)17-9-6-7-10-20(17)30(4,27)28;/h6-7,9-12,15H,5,8,13-14H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride has a molecular weight of 482.07 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44931867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).