3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide

C22H25N3O4S2 — CID 18583022

IUPAC3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)N(CCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C22H25N3O4S2/c26-21(10-17-31(27,28)18-6-2-1-3-7-18)25(12-11-24-13-15-29-16-14-24)22-23-19-8-4-5-9-20(19)30-22/h1-9H,10-17H2
InChIKeyBONKRBYJIJCHDG-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.83
Rot. Bonds8

About 3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide

3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 18583022) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID18583022
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)N(CCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C22H25N3O4S2/c26-21(10-17-31(27,28)18-6-2-1-3-7-18)25(12-11-24-13-15-29-16-14-24)22-23-19-8-4-5-9-20(19)30-22/h1-9H,10-17H2
InChIKeyBONKRBYJIJCHDG-UHFFFAOYSA-N
XLogP2.83
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 44947976
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide
CID 7622272
4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44947595
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 7622294
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 44947981
3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44932660
3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 43998759
2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 29277930
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide
CID 43997067
2-(benzenesulfonyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44947127
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43998957
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 43997109

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide (CID 18583022) is 3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide is O=C(CCS(=O)(=O)c1ccccc1)N(CCN1CCOCC1)c1nc2ccccc2s1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is BONKRBYJIJCHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c26-21(10-17-31(27,28)18-6-2-1-3-7-18)25(12-11-24-13-15-29-16-14-24)22-23-19-8-4-5-9-20(19)30-22/h1-9H,10-17H2.
What are the key properties of 3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide?
3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 459.59 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 18583022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).