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

C24H29ClN4O4S2 — CID 94865236

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(Cl)cc4s3)cc2)C[C@@H](C)O1
InChIInChI=1S/C24H29ClN4O4S2/c1-16-14-28(15-17(2)33-16)35(31,32)20-8-5-18(6-9-20)23(30)29(12-11-27(3)4)24-26-21-10-7-19(25)13-22(21)34-24/h5-10,13,16-17H,11-12,14-15H2,1-4H3/t16-,17-/m1/s1
InChIKeyHZGVIUOYVDDVEJ-IAGOWNOFSA-N
MW537.11 g/mol
LogP3.96
Rot. Bonds7

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

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (PubChem CID 94865236) has the molecular formula C24H29ClN4O4S2 and a molecular weight of 537.11 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
PubChem CID94865236
Molecular FormulaC24H29ClN4O4S2
Molecular Weight537.11 g/mol
Exact Mass536.13
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(Cl)cc4s3)cc2)C[C@@H](C)O1
InChIInChI=1S/C24H29ClN4O4S2/c1-16-14-28(15-17(2)33-16)35(31,32)20-8-5-18(6-9-20)23(30)29(12-11-27(3)4)24-26-21-10-7-19(25)13-22(21)34-24/h5-10,13,16-17H,11-12,14-15H2,1-4H3/t16-,17-/m1/s1
InChIKeyHZGVIUOYVDDVEJ-IAGOWNOFSA-N
XLogP3.96
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.11
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947641
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 44922647
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
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44894345
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-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44929889
N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43959579
ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 24892155
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44923363

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (CID 94865236) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(Cl)cc4s3)cc2)C[C@@H](C)O1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The InChIKey is HZGVIUOYVDDVEJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H29ClN4O4S2/c1-16-14-28(15-17(2)33-16)35(31,32)20-8-5-18(6-9-20)23(30)29(12-11-27(3)4)24-26-21-10-7-19(25)13-22(21)34-24/h5-10,13,16-17H,11-12,14-15H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide has a molecular weight of 537.11 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is sourced from PubChem (CID 94865236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).