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

C26H25N3O5S — CID 41489399

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)C[C@@H](C)O1
InChIInChI=1S/C26H25N3O5S/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-/m1/s1
InChIKeySTLDSIWGICVZTK-QZTJIDSGSA-N
MW491.57 g/mol
LogP4.55
Rot. Bonds5

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

N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (PubChem CID 41489399) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
PubChem CID41489399
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)C[C@@H](C)O1
InChIInChI=1S/C26H25N3O5S/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-/m1/s1
InChIKeySTLDSIWGICVZTK-QZTJIDSGSA-N
XLogP4.55
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-4-phenylbenzamide
CID 167754266
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 27604230
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-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 41363687
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-sulfamoylphenyl)benzamide
CID 2326585
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
CID 4172683
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 59826588
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 4182161
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 41170655
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 2057755

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (CID 41489399) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)C[C@@H](C)O1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The InChIKey is STLDSIWGICVZTK-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H25N3O5S/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-/m1/s1.
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide has a molecular weight of 491.57 g/mol, XLogP of 4.55, 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-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is sourced from PubChem (CID 41489399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).