N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride

C22H25ClF3N3O3S2 — CID 44946926

IUPACN-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccc(C(F)(F)F)c1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl
InChIInChI=1S/C22H24F3N3O3S2.ClH/c1-4-27(5-2)12-13-28(20(29)15-8-6-9-16(14-15)22(23,24)25)21-26-19-17(32-21)10-7-11-18(19)33(3,30)31;/h6-11,14H,4-5,12-13H2,1-3H3;1H
InChIKeyVBRDNAMQVWEUCA-UHFFFAOYSA-N
MW536.04 g/mol
LogP5.13
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 44946926) has the molecular formula C22H25ClF3N3O3S2 and a molecular weight of 536.04 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID44946926
Molecular FormulaC22H25ClF3N3O3S2
Molecular Weight536.04 g/mol
Exact Mass535.10
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccc(C(F)(F)F)c1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl
InChIInChI=1S/C22H24F3N3O3S2.ClH/c1-4-27(5-2)12-13-28(20(29)15-8-6-9-16(14-15)22(23,24)25)21-26-19-17(32-21)10-7-11-18(19)33(3,30)31;/h6-11,14H,4-5,12-13H2,1-3H3;1H
InChIKeyVBRDNAMQVWEUCA-UHFFFAOYSA-N
XLogP5.13
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.04
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-3,4-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946931
N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946922
N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946911
4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946919
N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44946915
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928595
N-[2-(diethylamino)ethyl]-3-fluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511642
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 41046439
3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926207
N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946756
3-chloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511634
4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946765

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride (CID 44946926) is N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cccc(C(F)(F)F)c1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is VBRDNAMQVWEUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S2.ClH/c1-4-27(5-2)12-13-28(20(29)15-8-6-9-16(14-15)22(23,24)25)21-26-19-17(32-21)10-7-11-18(19)33(3,30)31;/h6-11,14H,4-5,12-13H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 536.04 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 44946926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).