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

C26H25N3O4S2 — CID 27604230

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)cc2)C[C@H](C)O1
InChIInChI=1S/C26H25N3O4S2/c1-17-15-29(16-18(2)33-17)35(31,32)22-13-9-19(10-14-22)25(30)27-21-11-7-20(8-12-21)26-28-23-5-3-4-6-24(23)34-26/h3-14,17-18H,15-16H2,1-2H3,(H,27,30)/t17-,18-/m0/s1
InChIKeyRDTZZKAIUUBPHZ-ROUUACIJSA-N
MW507.64 g/mol
LogP5.01
Rot. Bonds5

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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (PubChem CID 27604230) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
PubChem CID27604230
Molecular FormulaC26H25N3O4S2
Molecular Weight507.64 g/mol
Exact Mass507.13
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)cc2)C[C@H](C)O1
InChIInChI=1S/C26H25N3O4S2/c1-17-15-29(16-18(2)33-17)35(31,32)22-13-9-19(10-14-22)25(30)27-21-11-7-20(8-12-21)26-28-23-5-3-4-6-24(23)34-26/h3-14,17-18H,15-16H2,1-2H3,(H,27,30)/t17-,18-/m0/s1
InChIKeyRDTZZKAIUUBPHZ-ROUUACIJSA-N
XLogP5.01
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 42223983
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-4-phenylbenzamide
CID 167754266
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41489399
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23879097
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-phenylbenzamide
CID 40606298
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-phenylbenzamide
CID 6463291
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-hydroxyphenyl)benzamide
CID 94696380
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 16806430
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4245331
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-sulfamoylphenyl)benzamide
CID 2326585
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31527069
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 59826588

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (CID 27604230) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)cc2)C[C@H](C)O1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The InChIKey is RDTZZKAIUUBPHZ-ROUUACIJSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-17-15-29(16-18(2)33-17)35(31,32)22-13-9-19(10-14-22)25(30)27-21-11-7-20(8-12-21)26-28-23-5-3-4-6-24(23)34-26/h3-14,17-18H,15-16H2,1-2H3,(H,27,30)/t17-,18-/m0/s1.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide has a molecular weight of 507.64 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is sourced from PubChem (CID 27604230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).