N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

C25H32BrClN4O3S2 — CID 44923363

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(Br)cc4s3)cc2)C1.Cl
InChIInChI=1S/C25H31BrN4O3S2.ClH/c1-17-13-18(2)16-29(15-17)35(32,33)21-8-5-19(6-9-21)24(31)30(12-11-28(3)4)25-27-22-10-7-20(26)14-23(22)34-25;/h5-10,14,17-18H,11-13,15-16H2,1-4H3;1H
InChIKeyYORLNDPJSHCGHZ-UHFFFAOYSA-N
MW616.05 g/mol
LogP5.36
Rot. Bonds7

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (PubChem CID 44923363) has the molecular formula C25H32BrClN4O3S2 and a molecular weight of 616.05 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
PubChem CID44923363
Molecular FormulaC25H32BrClN4O3S2
Molecular Weight616.05 g/mol
Exact Mass614.08
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(Br)cc4s3)cc2)C1.Cl
InChIInChI=1S/C25H31BrN4O3S2.ClH/c1-17-13-18(2)16-29(15-17)35(32,33)21-8-5-19(6-9-21)24(31)30(12-11-28(3)4)25-27-22-10-7-20(26)14-23(22)34-25;/h5-10,14,17-18H,11-13,15-16H2,1-4H3;1H
InChIKeyYORLNDPJSHCGHZ-UHFFFAOYSA-N
XLogP5.36
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.05
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44923337
N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929593
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958631
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 24892065
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride
CID 53352880
N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947641
N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923570
N-[2-(dimethylamino)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41141772
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24892082
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 94865236
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44923281
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958608

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (CID 44923363) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(Br)cc4s3)cc2)C1.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The InChIKey is YORLNDPJSHCGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O3S2.ClH/c1-17-13-18(2)16-29(15-17)35(32,33)21-8-5-19(6-9-21)24(31)30(12-11-28(3)4)25-27-22-10-7-20(26)14-23(22)34-25;/h5-10,14,17-18H,11-13,15-16H2,1-4H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride has a molecular weight of 616.05 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44923363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).