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

C25H34ClN3O3S2 — CID 16823032

IUPACN-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
SMILESCCc1cccc2sc(N(CCN(CC)CC)C(=O)CCS(=O)(=O)c3ccc(C)cc3)nc12.Cl
InChIInChI=1S/C25H33N3O3S2.ClH/c1-5-20-9-8-10-22-24(20)26-25(32-22)28(17-16-27(6-2)7-3)23(29)15-18-33(30,31)21-13-11-19(4)12-14-21;/h8-14H,5-7,15-18H2,1-4H3;1H
InChIKeyJPSTYSFTRCQWFE-UHFFFAOYSA-N
MW524.15 g/mol
LogP5.13
Rot. Bonds11

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

N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride (PubChem CID 16823032) has the molecular formula C25H34ClN3O3S2 and a molecular weight of 524.15 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
PubChem CID16823032
Molecular FormulaC25H34ClN3O3S2
Molecular Weight524.15 g/mol
Exact Mass523.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
SMILESCCc1cccc2sc(N(CCN(CC)CC)C(=O)CCS(=O)(=O)c3ccc(C)cc3)nc12.Cl
InChIInChI=1S/C25H33N3O3S2.ClH/c1-5-20-9-8-10-22-24(20)26-25(32-22)28(17-16-27(6-2)7-3)23(29)15-18-33(30,31)21-13-11-19(4)12-14-21;/h8-14H,5-7,15-18H2,1-4H3;1H
InChIKeyJPSTYSFTRCQWFE-UHFFFAOYSA-N
XLogP5.13
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.15
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-3-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44946566
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride
CID 44928175
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928351
N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323493
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928487
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 18563957
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928231
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41045691
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 44929268
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838606
3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 44929258
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087324

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride (CID 16823032) is N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride is CCc1cccc2sc(N(CCN(CC)CC)C(=O)CCS(=O)(=O)c3ccc(C)cc3)nc12.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
The InChIKey is JPSTYSFTRCQWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S2.ClH/c1-5-20-9-8-10-22-24(20)26-25(32-22)28(17-16-27(6-2)7-3)23(29)15-18-33(30,31)21-13-11-19(4)12-14-21;/h8-14H,5-7,15-18H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride has a molecular weight of 524.15 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride is sourced from PubChem (CID 16823032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).