N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride

C24H30BrClN4O4S2 — CID 44923418

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)CC2CCCO2)cc1)c1nc2ccc(Br)cc2s1.Cl
InChIInChI=1S/C24H29BrN4O4S2.ClH/c1-27(2)12-13-29(24-26-21-11-8-18(25)15-22(21)34-24)23(30)17-6-9-20(10-7-17)35(31,32)28(3)16-19-5-4-14-33-19;/h6-11,15,19H,4-5,12-14,16H2,1-3H3;1H
InChIKeyPWXLWNJIDWARIB-UHFFFAOYSA-N
MW618.02 g/mol
LogP4.49
Rot. Bonds9

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride (PubChem CID 44923418) has the molecular formula C24H30BrClN4O4S2 and a molecular weight of 618.02 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
PubChem CID44923418
Molecular FormulaC24H30BrClN4O4S2
Molecular Weight618.02 g/mol
Exact Mass616.06
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)CC2CCCO2)cc1)c1nc2ccc(Br)cc2s1.Cl
InChIInChI=1S/C24H29BrN4O4S2.ClH/c1-27(2)12-13-29(24-26-21-11-8-18(25)15-22(21)34-24)23(30)17-6-9-20(10-7-17)35(31,32)28(3)16-19-5-4-14-33-19;/h6-11,15,19H,4-5,12-14,16H2,1-3H3;1H
InChIKeyPWXLWNJIDWARIB-UHFFFAOYSA-N
XLogP4.49
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.02
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
CID 24892204
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
CID 44929553
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide
CID 42428145
N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44941988
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43964231
N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44942581
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923348
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
CID 44930471
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44923337
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 43987994
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958631
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43964371

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride (CID 44923418) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride is CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)CC2CCCO2)cc1)c1nc2ccc(Br)cc2s1.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?
The InChIKey is PWXLWNJIDWARIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O4S2.ClH/c1-27(2)12-13-29(24-26-21-11-8-18(25)15-22(21)34-24)23(30)17-6-9-20(10-7-17)35(31,32)28(3)16-19-5-4-14-33-19;/h6-11,15,19H,4-5,12-14,16H2,1-3H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride has a molecular weight of 618.02 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride is sourced from PubChem (CID 44923418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).