N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide

C24H31N3O4S2 — CID 41272922

IUPACN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(OC)cc3)sc2c1
InChIInChI=1S/C24H31N3O4S2/c1-5-18-8-13-21-22(17-18)32-24(25-21)27(15-14-26(2)3)23(28)7-6-16-33(29,30)20-11-9-19(31-4)10-12-20/h8-13,17H,5-7,14-16H2,1-4H3
InChIKeyKFFCGSQRDVVPJG-UHFFFAOYSA-N
MW489.66 g/mol
LogP4.02
Rot. Bonds11

About N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide

N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide (PubChem CID 41272922) has the molecular formula C24H31N3O4S2 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
PubChem CID41272922
Molecular FormulaC24H31N3O4S2
Molecular Weight489.66 g/mol
Exact Mass489.18
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(OC)cc3)sc2c1
InChIInChI=1S/C24H31N3O4S2/c1-5-18-8-13-21-22(17-18)32-24(25-21)27(15-14-26(2)3)23(28)7-6-16-33(29,30)20-11-9-19(31-4)10-12-20/h8-13,17H,5-7,14-16H2,1-4H3
InChIKeyKFFCGSQRDVVPJG-UHFFFAOYSA-N
XLogP4.02
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 41274270
N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44947310
N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41274122
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718667
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
CID 41272759
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41272939
3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 43963535
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585670
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 44937327
4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273295
N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 41320171
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323194

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide (CID 41272922) is N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide is CCc1ccc2nc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(OC)cc3)sc2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?
The InChIKey is KFFCGSQRDVVPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S2/c1-5-18-8-13-21-22(17-18)32-24(25-21)27(15-14-26(2)3)23(28)7-6-16-33(29,30)20-11-9-19(31-4)10-12-20/h8-13,17H,5-7,14-16H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide has a molecular weight of 489.66 g/mol, XLogP of 4.02, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide is sourced from PubChem (CID 41272922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).