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

C22H24ClN3O4S2 — CID 29071438

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C22H24ClN3O4S2/c1-32(28,29)18-5-2-4-16(14-18)21(27)26(9-3-8-25-10-12-30-13-11-25)22-24-19-7-6-17(23)15-20(19)31-22/h2,4-7,14-15H,3,8-13H2,1H3
InChIKeyUFHQYJJRHXJVBA-UHFFFAOYSA-N
MW494.04 g/mol
LogP3.72
Rot. Bonds7

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

N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29071438) has the molecular formula C22H24ClN3O4S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID29071438
Molecular FormulaC22H24ClN3O4S2
Molecular Weight494.04 g/mol
Exact Mass493.09
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C22H24ClN3O4S2/c1-32(28,29)18-5-2-4-16(14-18)21(27)26(9-3-8-25-10-12-30-13-11-25)22-24-19-7-6-17(23)15-20(19)31-22/h2,4-7,14-15H,3,8-13H2,1H3
InChIKeyUFHQYJJRHXJVBA-UHFFFAOYSA-N
XLogP3.72
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071436
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581814
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 25305370
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138171
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 29071236
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138104
N-(6-chloro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622683
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
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
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999062

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 29071438) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is CS(=O)(=O)c1cccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Cl)cc3s2)c1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is UFHQYJJRHXJVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S2/c1-32(28,29)18-5-2-4-16(14-18)21(27)26(9-3-8-25-10-12-30-13-11-25)22-24-19-7-6-17(23)15-20(19)31-22/h2,4-7,14-15H,3,8-13H2,1H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 494.04 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29071438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).