(2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide

C23H30N2O5S — CID 98377173

IUPAC(2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c1C
InChIInChI=1S/C23H30N2O5S/c1-15-7-6-8-22(18(15)4)30-19(5)23(26)24-20-9-11-21(12-10-20)31(27,28)25-13-16(2)29-17(3)14-25/h6-12,16-17,19H,13-14H2,1-5H3,(H,24,26)/t16-,17-,19-/m0/s1
InChIKeyJOBKIPLYEJEMHH-LNLFQRSKSA-N
MW446.57 g/mol
LogP3.51
Rot. Bonds6

About (2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide

(2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide (PubChem CID 98377173) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is (2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide
PubChem CID98377173
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name(2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c1C
InChIInChI=1S/C23H30N2O5S/c1-15-7-6-8-22(18(15)4)30-19(5)23(26)24-20-9-11-21(12-10-20)31(27,28)25-13-16(2)29-17(3)14-25/h6-12,16-17,19H,13-14H2,1-5H3,(H,24,26)/t16-,17-,19-/m0/s1
InChIKeyJOBKIPLYEJEMHH-LNLFQRSKSA-N
XLogP3.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide
CID 41301053
(2R)-2-(2-methylphenoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 42505330
(2R)-2-(2,3-dimethylphenoxy)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]propanamide
CID 94016579
(2R)-2-(2,6-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9297404
2-(2,3-dimethylphenoxy)-N-phenylpropanamide
CID 43909351
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 30387596
(2S)-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 98498863
(2R)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-(2,3-dimethylphenoxy)propanamide
CID 28566914
(2S)-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-2-(2,3-dimethylphenoxy)propanamide
CID 28567094
(2R)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 38925558
(2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 38925563
(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100517901

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide?
The IUPAC name of (2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide (CID 98377173) is (2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide is Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c1C.
What is the InChIKey of (2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide?
The InChIKey is JOBKIPLYEJEMHH-LNLFQRSKSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-15-7-6-8-22(18(15)4)30-19(5)23(26)24-20-9-11-21(12-10-20)31(27,28)25-13-16(2)29-17(3)14-25/h6-12,16-17,19H,13-14H2,1-5H3,(H,24,26)/t16-,17-,19-/m0/s1.
What are the key properties of (2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide?
(2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide has a molecular weight of 446.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2,3-dimethylphenoxy)propanamide is sourced from PubChem (CID 98377173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).