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

C27H28ClN3O4S2 — CID 44947043

IUPACN-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
SMILESCS(=O)(=O)c1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(-c4ccccc4)cc3)nc12.Cl
InChIInChI=1S/C27H27N3O4S2.ClH/c1-36(32,33)24-9-5-8-23-25(24)28-27(35-23)30(15-14-29-16-18-34-19-17-29)26(31)22-12-10-21(11-13-22)20-6-3-2-4-7-20;/h2-13H,14-19H2,1H3;1H
InChIKeyIVAFJJWHSSSDSE-UHFFFAOYSA-N
MW558.13 g/mol
LogP4.77
Rot. Bonds7

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

N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride (PubChem CID 44947043) has the molecular formula C27H28ClN3O4S2 and a molecular weight of 558.13 g/mol. Its IUPAC name is N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
PubChem CID44947043
Molecular FormulaC27H28ClN3O4S2
Molecular Weight558.13 g/mol
Exact Mass557.12
IUPAC NameN-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
SMILESCS(=O)(=O)c1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(-c4ccccc4)cc3)nc12.Cl
InChIInChI=1S/C27H27N3O4S2.ClH/c1-36(32,33)24-9-5-8-23-25(24)28-27(35-23)30(15-14-29-16-18-34-19-17-29)26(31)22-12-10-21(11-13-22)20-6-3-2-4-7-20;/h2-13H,14-19H2,1H3;1H
InChIKeyIVAFJJWHSSSDSE-UHFFFAOYSA-N
XLogP4.77
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.13
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide
CID 29278141
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
CID 44946619
2-(benzenesulfonyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44947127
2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947125
3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride
CID 44947116
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933048
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 43998597
N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44946915
4-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946611
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622447
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900552
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44934172

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride?
The IUPAC name of N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride (CID 44947043) is N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride?
The canonical SMILES for N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride is CS(=O)(=O)c1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(-c4ccccc4)cc3)nc12.Cl.
What is the InChIKey of N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride?
The InChIKey is IVAFJJWHSSSDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S2.ClH/c1-36(32,33)24-9-5-8-23-25(24)28-27(35-23)30(15-14-29-16-18-34-19-17-29)26(31)22-12-10-21(11-13-22)20-6-3-2-4-7-20;/h2-13H,14-19H2,1H3;1H.
What are the key properties of N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride?
N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride has a molecular weight of 558.13 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride is sourced from PubChem (CID 44947043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).