N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride

C27H28ClN3O5S2 — CID 44947948

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride
SMILESCS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)c3cccc(Oc4ccccc4)c3)sc2c1.Cl
InChIInChI=1S/C27H27N3O5S2.ClH/c1-37(32,33)23-10-11-24-25(19-23)36-27(28-24)30(13-12-29-14-16-34-17-15-29)26(31)20-6-5-9-22(18-20)35-21-7-3-2-4-8-21;/h2-11,18-19H,12-17H2,1H3;1H
InChIKeyMPYXHYQUNOLSDV-UHFFFAOYSA-N
MW574.12 g/mol
LogP4.89
Rot. Bonds8

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride (PubChem CID 44947948) has the molecular formula C27H28ClN3O5S2 and a molecular weight of 574.12 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride
PubChem CID44947948
Molecular FormulaC27H28ClN3O5S2
Molecular Weight574.12 g/mol
Exact Mass573.12
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride
SMILESCS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)c3cccc(Oc4ccccc4)c3)sc2c1.Cl
InChIInChI=1S/C27H27N3O5S2.ClH/c1-37(32,33)23-10-11-24-25(19-23)36-27(28-24)30(13-12-29-14-16-34-17-15-29)26(31)20-6-5-9-22(18-20)35-21-7-3-2-4-8-21;/h2-11,18-19H,12-17H2,1H3;1H
InChIKeyMPYXHYQUNOLSDV-UHFFFAOYSA-N
XLogP4.89
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.12
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44947920
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride
CID 44947891
methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride
CID 44947936
3,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278621
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278552
methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 29278634
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138171
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide
CID 29071594
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583266
3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 44947976
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622625
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581814

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride (CID 44947948) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride is CS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)c3cccc(Oc4ccccc4)c3)sc2c1.Cl.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride?
The InChIKey is MPYXHYQUNOLSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S2.ClH/c1-37(32,33)23-10-11-24-25(19-23)36-27(28-24)30(13-12-29-14-16-34-17-15-29)26(31)20-6-5-9-22(18-20)35-21-7-3-2-4-8-21;/h2-11,18-19H,12-17H2,1H3;1H.
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride has a molecular weight of 574.12 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride is sourced from PubChem (CID 44947948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).