N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide

C22H24ClN3O4S2 — CID 29159639

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C22H24ClN3O4S2/c1-15-13-17(23)14-19-20(15)24-22(31-19)26(8-7-25-9-11-30-12-10-25)21(27)16-3-5-18(6-4-16)32(2,28)29/h3-6,13-14H,7-12H2,1-2H3
InChIKeyZDFRFMDVPLNDOH-UHFFFAOYSA-N
MW494.04 g/mol
LogP3.64
Rot. Bonds6

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29159639) has the molecular formula C22H24ClN3O4S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID29159639
Molecular FormulaC22H24ClN3O4S2
Molecular Weight494.04 g/mol
Exact Mass493.09
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C22H24ClN3O4S2/c1-15-13-17(23)14-19-20(15)24-22(31-19)26(8-7-25-9-11-30-12-10-25)21(27)16-3-5-18(6-4-16)32(2,28)29/h3-6,13-14H,7-12H2,1-2H3
InChIKeyZDFRFMDVPLNDOH-UHFFFAOYSA-N
XLogP3.64
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 43963222
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29159631
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44929387
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29159393
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43965682
4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44929334
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride
CID 44929403
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073717
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44929284
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44903419
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932557
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278552

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide (CID 29159639) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide is Cc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is ZDFRFMDVPLNDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S2/c1-15-13-17(23)14-19-20(15)24-22(31-19)26(8-7-25-9-11-30-12-10-25)21(27)16-3-5-18(6-4-16)32(2,28)29/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 494.04 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29159639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).