N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C25H33ClN4O6S3 — CID 44947641

IUPACN-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(S(C)(=O)=O)cc4s3)cc2)CC(C)O1.Cl
InChIInChI=1S/C25H32N4O6S3.ClH/c1-17-15-28(16-18(2)35-17)38(33,34)20-8-6-19(7-9-20)24(30)29(13-12-27(3)4)25-26-22-11-10-21(37(5,31)32)14-23(22)36-25;/h6-11,14,17-18H,12-13,15-16H2,1-5H3;1H
InChIKeySTDKSZJQOXFLEW-UHFFFAOYSA-N
MW617.22 g/mol
LogP3.13
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44947641) has the molecular formula C25H33ClN4O6S3 and a molecular weight of 617.22 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44947641
Molecular FormulaC25H33ClN4O6S3
Molecular Weight617.22 g/mol
Exact Mass616.13
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(S(C)(=O)=O)cc4s3)cc2)CC(C)O1.Cl
InChIInChI=1S/C25H32N4O6S3.ClH/c1-17-15-28(16-18(2)35-17)38(33,34)20-8-6-19(7-9-20)24(30)29(13-12-27(3)4)25-26-22-11-10-21(37(5,31)32)14-23(22)36-25;/h6-11,14,17-18H,12-13,15-16H2,1-5H3;1H
InChIKeySTDKSZJQOXFLEW-UHFFFAOYSA-N
XLogP3.13
TPSA117.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.22
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 94865236
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 44922647
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44947631
N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43959579
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44923363
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 43958812
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 94865242
4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18589749
N-[3-(dimethylamino)propyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929593
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44923281
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947678

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44947641) is N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CC1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(S(C)(=O)=O)cc4s3)cc2)CC(C)O1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is STDKSZJQOXFLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S3.ClH/c1-17-15-28(16-18(2)35-17)38(33,34)20-8-6-19(7-9-20)24(30)29(13-12-27(3)4)25-26-22-11-10-21(37(5,31)32)14-23(22)36-25;/h6-11,14,17-18H,12-13,15-16H2,1-5H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 617.22 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44947641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).