N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide

C28H32N4O3S2 — CID 43959076

IUPACN-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C28H32N4O3S2/c1-6-32(23-10-8-7-9-11-23)37(34,35)24-14-12-22(13-15-24)27(33)31(17-16-30(4)5)28-29-26-21(3)18-20(2)19-25(26)36-28/h7-15,18-19H,6,16-17H2,1-5H3
InChIKeyBDBRVKJAHMJWOA-UHFFFAOYSA-N
MW536.72 g/mol
LogP5.34
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide

N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide (PubChem CID 43959076) has the molecular formula C28H32N4O3S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
PubChem CID43959076
Molecular FormulaC28H32N4O3S2
Molecular Weight536.72 g/mol
Exact Mass536.19
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C28H32N4O3S2/c1-6-32(23-10-8-7-9-11-23)37(34,35)24-14-12-22(13-15-24)27(33)31(17-16-30(4)5)28-29-26-21(3)18-20(2)19-25(26)36-28/h7-15,18-19H,6,16-17H2,1-5H3
InChIKeyBDBRVKJAHMJWOA-UHFFFAOYSA-N
XLogP5.34
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 44924565
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43959066
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43960200
4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924556
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 44924009
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 44924111
N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923019
N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930465
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43960436
4-[benzyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43963078
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43963875
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924487

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide (CID 43959076) is N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cc(C)cc3s2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide?
The InChIKey is BDBRVKJAHMJWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S2/c1-6-32(23-10-8-7-9-11-23)37(34,35)24-14-12-22(13-15-24)27(33)31(17-16-30(4)5)28-29-26-21(3)18-20(2)19-25(26)36-28/h7-15,18-19H,6,16-17H2,1-5H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide?
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide has a molecular weight of 536.72 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 43959076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).