3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

C22H27N3O4S2 — CID 43963535

IUPAC3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccc2nc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1
InChIInChI=1S/C22H27N3O4S2/c1-24(2)13-7-14-25(22-23-19-11-10-17(29-3)16-20(19)30-22)21(26)12-15-31(27,28)18-8-5-4-6-9-18/h4-6,8-11,16H,7,12-15H2,1-3H3
InChIKeyMHSAAJFQLULIAM-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.45
Rot. Bonds10

About 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 43963535) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
PubChem CID43963535
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccc2nc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1
InChIInChI=1S/C22H27N3O4S2/c1-24(2)13-7-14-25(22-23-19-11-10-17(29-3)16-20(19)30-22)21(26)12-15-31(27,28)18-8-5-4-6-9-18/h4-6,8-11,16H,7,12-15H2,1-3H3
InChIKeyMHSAAJFQLULIAM-UHFFFAOYSA-N
XLogP3.45
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41274122
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 16808536
3-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 18581957
4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273295
3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 16808288
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44931880
N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 44931709
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41027156
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41272922
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585670
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323542
N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44947310

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (CID 43963535) is 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is COc1ccc2nc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is MHSAAJFQLULIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-24(2)13-7-14-25(22-23-19-11-10-17(29-3)16-20(19)30-22)21(26)12-15-31(27,28)18-8-5-4-6-9-18/h4-6,8-11,16H,7,12-15H2,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 461.61 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 43963535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).