N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C22H28ClN3O3S2 — CID 44931851

IUPACN-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCS(=O)(=O)c1ccccc1C(=O)N(CCCN(C)C)c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C22H27N3O3S2.ClH/c1-5-30(27,28)20-10-7-6-9-17(20)21(26)25(14-8-13-24(3)4)22-23-18-12-11-16(2)15-19(18)29-22;/h6-7,9-12,15H,5,8,13-14H2,1-4H3;1H
InChIKeyPZZGKMVDOBRADR-UHFFFAOYSA-N
MW482.07 g/mol
LogP4.42
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44931851) has the molecular formula C22H28ClN3O3S2 and a molecular weight of 482.07 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44931851
Molecular FormulaC22H28ClN3O3S2
Molecular Weight482.07 g/mol
Exact Mass481.13
IUPAC NameN-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCS(=O)(=O)c1ccccc1C(=O)N(CCCN(C)C)c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C22H27N3O3S2.ClH/c1-5-30(27,28)20-10-7-6-9-17(20)21(26)25(14-8-13-24(3)4)22-23-18-12-11-16(2)15-19(18)29-22;/h6-7,9-12,15H,5,8,13-14H2,1-4H3;1H
InChIKeyPZZGKMVDOBRADR-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927871
N-[3-(dimethylamino)propyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929609
N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41045088
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44929614
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride
CID 44931867
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfonylbenzamide
CID 41045417
N-[3-(dimethylamino)propyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16798992
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41044932
N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922926
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium
CID 7580128
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride
CID 44929959
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929621

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44931851) is N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCS(=O)(=O)c1ccccc1C(=O)N(CCCN(C)C)c1nc2ccc(C)cc2s1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is PZZGKMVDOBRADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2.ClH/c1-5-30(27,28)20-10-7-6-9-17(20)21(26)25(14-8-13-24(3)4)22-23-18-12-11-16(2)15-19(18)29-22;/h6-7,9-12,15H,5,8,13-14H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 482.07 g/mol, XLogP of 4.42, 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]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44931851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).