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

C24H29ClN4O4S2 — CID 94865242

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(Cl)cccc4s3)cc2)C[C@H](C)O1
InChIInChI=1S/C24H29ClN4O4S2/c1-16-14-28(15-17(2)33-16)35(31,32)19-10-8-18(9-11-19)23(30)29(13-12-27(3)4)24-26-22-20(25)6-5-7-21(22)34-24/h5-11,16-17H,12-15H2,1-4H3/t16-,17-/m0/s1
InChIKeyPFQVABZKMJKOAU-IRXDYDNUSA-N
MW537.11 g/mol
LogP3.96
Rot. Bonds7

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

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (PubChem CID 94865242) has the molecular formula C24H29ClN4O4S2 and a molecular weight of 537.11 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
PubChem CID94865242
Molecular FormulaC24H29ClN4O4S2
Molecular Weight537.11 g/mol
Exact Mass536.13
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(Cl)cccc4s3)cc2)C[C@H](C)O1
InChIInChI=1S/C24H29ClN4O4S2/c1-16-14-28(15-17(2)33-16)35(31,32)19-10-8-18(9-11-19)23(30)29(13-12-27(3)4)24-26-22-20(25)6-5-7-21(22)34-24/h5-11,16-17H,12-15H2,1-4H3/t16-,17-/m0/s1
InChIKeyPFQVABZKMJKOAU-IRXDYDNUSA-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-(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-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 43958816
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-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 94865236
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-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44930535
N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43959792
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-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959692
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 41343579
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]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 18563799

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (CID 94865242) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(Cl)cccc4s3)cc2)C[C@H](C)O1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The InChIKey is PFQVABZKMJKOAU-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H29ClN4O4S2/c1-16-14-28(15-17(2)33-16)35(31,32)19-10-8-18(9-11-19)23(30)29(13-12-27(3)4)24-26-22-20(25)6-5-7-21(22)34-24/h5-11,16-17H,12-15H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-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-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is sourced from PubChem (CID 94865242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).