3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride

C23H30ClN3O4S2 — CID 16808536

IUPAC3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(OC)cc2s1.Cl
InChIInChI=1S/C23H29N3O4S2.ClH/c1-4-25(5-2)14-15-26(23-24-20-12-11-18(30-3)17-21(20)31-23)22(27)13-16-32(28,29)19-9-7-6-8-10-19;/h6-12,17H,4-5,13-16H2,1-3H3;1H
InChIKeyXOJWFSICTCIILQ-UHFFFAOYSA-N
MW512.10 g/mol
LogP4.27
Rot. Bonds11

About 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride

3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride (PubChem CID 16808536) has the molecular formula C23H30ClN3O4S2 and a molecular weight of 512.10 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride
PubChem CID16808536
Molecular FormulaC23H30ClN3O4S2
Molecular Weight512.10 g/mol
Exact Mass511.14
IUPAC Name3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(OC)cc2s1.Cl
InChIInChI=1S/C23H29N3O4S2.ClH/c1-4-25(5-2)14-15-26(23-24-20-12-11-18(30-3)17-21(20)31-23)22(27)13-16-32(28,29)19-9-7-6-8-10-19;/h6-12,17H,4-5,13-16H2,1-3H3;1H
InChIKeyXOJWFSICTCIILQ-UHFFFAOYSA-N
XLogP4.27
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.10
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 43963535
3-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 18581957
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41272939
4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44947867
4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273295
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323547
N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323493
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)propanamide
CID 24892119
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41346714
N-[2-(diethylamino)ethyl]-4-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927961
3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41110325
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44991283

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
The IUPAC name of 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride (CID 16808536) is 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
The canonical SMILES for 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride is CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(OC)cc2s1.Cl.
What is the InChIKey of 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
The InChIKey is XOJWFSICTCIILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2.ClH/c1-4-25(5-2)14-15-26(23-24-20-12-11-18(30-3)17-21(20)31-23)22(27)13-16-32(28,29)19-9-7-6-8-10-19;/h6-12,17H,4-5,13-16H2,1-3H3;1H.
What are the key properties of 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride has a molecular weight of 512.10 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 16808536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).