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

C24H31ClN4O4S2 — CID 44922647

IUPACN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccccc4s3)cc2)CC(C)O1.Cl
InChIInChI=1S/C24H30N4O4S2.ClH/c1-17-15-27(16-18(2)32-17)34(30,31)20-11-9-19(10-12-20)23(29)28(14-13-26(3)4)24-25-21-7-5-6-8-22(21)33-24;/h5-12,17-18H,13-16H2,1-4H3;1H
InChIKeyDGVBAJAWNAUGNU-UHFFFAOYSA-N
MW539.12 g/mol
LogP3.72
Rot. Bonds7

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

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride (PubChem CID 44922647) has the molecular formula C24H31ClN4O4S2 and a molecular weight of 539.12 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
PubChem CID44922647
Molecular FormulaC24H31ClN4O4S2
Molecular Weight539.12 g/mol
Exact Mass538.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccccc4s3)cc2)CC(C)O1.Cl
InChIInChI=1S/C24H30N4O4S2.ClH/c1-17-15-27(16-18(2)32-17)34(30,31)20-11-9-19(10-12-20)23(29)28(14-13-26(3)4)24-25-21-7-5-6-8-22(21)33-24;/h5-12,17-18H,13-16H2,1-4H3;1H
InChIKeyDGVBAJAWNAUGNU-UHFFFAOYSA-N
XLogP3.72
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.12
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 18576586
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 94865242
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 43958812
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41027105
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43985919
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 41027051
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-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959692

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride (CID 44922647) is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride is CC1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccccc4s3)cc2)CC(C)O1.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride?
The InChIKey is DGVBAJAWNAUGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S2.ClH/c1-17-15-27(16-18(2)32-17)34(30,31)20-11-9-19(10-12-20)23(29)28(14-13-26(3)4)24-25-21-7-5-6-8-22(21)33-24;/h5-12,17-18H,13-16H2,1-4H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride has a molecular weight of 539.12 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44922647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).