N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride

C21H26ClN3O3S2 — CID 44928130

IUPACN-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)CC(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1.Cl
InChIInChI=1S/C21H25N3O3S2.ClH/c1-15-8-10-17(11-9-15)29(26,27)14-19(25)24(13-12-23(3)4)21-22-20-16(2)6-5-7-18(20)28-21;/h5-11H,12-14H2,1-4H3;1H
InChIKeyUTGDBUQFCQOQCT-UHFFFAOYSA-N
MW468.04 g/mol
LogP3.70
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride (PubChem CID 44928130) has the molecular formula C21H26ClN3O3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
PubChem CID44928130
Molecular FormulaC21H26ClN3O3S2
Molecular Weight468.04 g/mol
Exact Mass467.11
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)CC(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1.Cl
InChIInChI=1S/C21H25N3O3S2.ClH/c1-15-8-10-17(11-9-15)29(26,27)14-19(25)24(13-12-23(3)4)21-22-20-16(2)6-5-7-18(20)28-21;/h5-11H,12-14H2,1-4H3;1H
InChIKeyUTGDBUQFCQOQCT-UHFFFAOYSA-N
XLogP3.70
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 41045834
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928537
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44932188
2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928140
2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41046369
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928333
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide
CID 43985934
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928231
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085561
N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 41272949
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41321170
2-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 18581633

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride (CID 44928130) is N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride is Cc1ccc(S(=O)(=O)CC(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
The InChIKey is UTGDBUQFCQOQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2.ClH/c1-15-8-10-17(11-9-15)29(26,27)14-19(25)24(13-12-23(3)4)21-22-20-16(2)6-5-7-18(20)28-21;/h5-11H,12-14H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride has a molecular weight of 468.04 g/mol, XLogP of 3.70, 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-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride is sourced from PubChem (CID 44928130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).