N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide

C22H27N3O3S2 — CID 41044817

IUPACN-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1cccc(S(=O)(=O)CC)c1)c1nc2ccccc2s1
InChIInChI=1S/C22H27N3O3S2/c1-4-24(5-2)14-15-25(22-23-19-12-7-8-13-20(19)29-22)21(26)17-10-9-11-18(16-17)30(27,28)6-3/h7-13,16H,4-6,14-15H2,1-3H3
InChIKeyROFHPYHJOUTQOI-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.08
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide

N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide (PubChem CID 41044817) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide
PubChem CID41044817
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide
SMILESCCN(CC)CCN(C(=O)c1cccc(S(=O)(=O)CC)c1)c1nc2ccccc2s1
InChIInChI=1S/C22H27N3O3S2/c1-4-24(5-2)14-15-25(22-23-19-12-7-8-13-20(19)29-22)21(26)17-10-9-11-18(16-17)30(27,28)6-3/h7-13,16H,4-6,14-15H2,1-3H3
InChIKeyROFHPYHJOUTQOI-UHFFFAOYSA-N
XLogP4.08
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44927927
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-fluorobenzamide
CID 7294738
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]naphthalene-2-carboxamide
CID 41026972
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928595
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44927861
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-6-carboxamide
CID 43961766
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 44922718
4-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41003908
N-[2-(dimethylamino)ethyl]-3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41045030
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993650
N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928122
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026996

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide (CID 41044817) is N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide is CCN(CC)CCN(C(=O)c1cccc(S(=O)(=O)CC)c1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide?
The InChIKey is ROFHPYHJOUTQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-4-24(5-2)14-15-25(22-23-19-12-7-8-13-20(19)29-22)21(26)17-10-9-11-18(16-17)30(27,28)6-3/h7-13,16H,4-6,14-15H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide?
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide has a molecular weight of 445.61 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide is sourced from PubChem (CID 41044817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).