N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide

C22H26ClN3O3S2 — CID 41046881

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2c(C)ccc(Cl)c2s1
InChIInChI=1S/C22H26ClN3O3S2/c1-5-25(6-2)12-13-26(21(27)16-8-7-9-17(14-16)31(4,28)29)22-24-19-15(3)10-11-18(23)20(19)30-22/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyULBQRMAIJWYWPH-UHFFFAOYSA-N
MW480.06 g/mol
LogP4.65
Rot. Bonds8

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide (PubChem CID 41046881) has the molecular formula C22H26ClN3O3S2 and a molecular weight of 480.06 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide
PubChem CID41046881
Molecular FormulaC22H26ClN3O3S2
Molecular Weight480.06 g/mol
Exact Mass479.11
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2c(C)ccc(Cl)c2s1
InChIInChI=1S/C22H26ClN3O3S2/c1-5-25(6-2)12-13-26(21(27)16-8-7-9-17(14-16)31(4,28)29)22-24-19-15(3)10-11-18(23)20(19)30-22/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyULBQRMAIJWYWPH-UHFFFAOYSA-N
XLogP4.65
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.06
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41046883
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfanylbenzamide
CID 43962826
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 41046439
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959319
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928595
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylbenzamide
CID 41076274
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 43962472
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41046549
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4,6-trimethylphenyl)acetamide
CID 43962680
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methylsulfonylbenzamide
CID 25319124
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 44916045
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methylsulfanylbenzamide;hydrochloride
CID 18577361

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide (CID 41046881) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide is CCN(CC)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2c(C)ccc(Cl)c2s1.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide?
The InChIKey is ULBQRMAIJWYWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S2/c1-5-25(6-2)12-13-26(21(27)16-8-7-9-17(14-16)31(4,28)29)22-24-19-15(3)10-11-18(23)20(19)30-22/h7-11,14H,5-6,12-13H2,1-4H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide has a molecular weight of 480.06 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 41046881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).