N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride

C27H29ClN4O5S2 — CID 44924111

IUPACN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.Cl
InChIInChI=1S/C27H28N4O5S2.ClH/c1-4-31(20-8-6-5-7-9-20)38(33,34)21-12-10-19(11-13-21)26(32)30(15-14-29(2)3)27-28-22-16-23-24(36-18-35-23)17-25(22)37-27;/h5-13,16-17H,4,14-15,18H2,1-3H3;1H
InChIKeyZZBWHEUXHKZIEL-UHFFFAOYSA-N
MW589.14 g/mol
LogP4.87
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride (PubChem CID 44924111) has the molecular formula C27H29ClN4O5S2 and a molecular weight of 589.14 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
PubChem CID44924111
Molecular FormulaC27H29ClN4O5S2
Molecular Weight589.14 g/mol
Exact Mass588.13
IUPAC NameN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.Cl
InChIInChI=1S/C27H28N4O5S2.ClH/c1-4-31(20-8-6-5-7-9-20)38(33,34)21-12-10-19(11-13-21)26(32)30(15-14-29(2)3)27-28-22-16-23-24(36-18-35-23)17-25(22)37-27;/h5-13,16-17H,4,14-15,18H2,1-3H3;1H
InChIKeyZZBWHEUXHKZIEL-UHFFFAOYSA-N
XLogP4.87
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.14
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride
CID 53352830
4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44924022
N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 41343992
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 43958859
N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923019
4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 24892421
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)naphthalene-2-carboxamide;hydrochloride
CID 44924089
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-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44924039
4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 24892069
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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43959076

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride (CID 44924111) is N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride?
The InChIKey is ZZBWHEUXHKZIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S2.ClH/c1-4-31(20-8-6-5-7-9-20)38(33,34)21-12-10-19(11-13-21)26(32)30(15-14-29(2)3)27-28-22-16-23-24(36-18-35-23)17-25(22)37-27;/h5-13,16-17H,4,14-15,18H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride has a molecular weight of 589.14 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride is sourced from PubChem (CID 44924111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).