3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide

C27H37N3O4S — CID 94113676

IUPAC3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCC[C@@H]3C)c2)C[C@H](C)O1
InChIInChI=1S/C27H37N3O4S/c1-20-9-6-7-14-29(20)19-25-11-5-4-10-24(25)16-28-27(31)23-12-8-13-26(15-23)35(32,33)30-17-21(2)34-22(3)18-30/h4-5,8,10-13,15,20-22H,6-7,9,14,16-19H2,1-3H3,(H,28,31)/t20-,21-,22+/m0/s1
InChIKeyODSQAJJGJCYUEA-FDFHNCONSA-N
MW499.68 g/mol
LogP3.79
Rot. Bonds7

About 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide

3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide (PubChem CID 94113676) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
PubChem CID94113676
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCC[C@@H]3C)c2)C[C@H](C)O1
InChIInChI=1S/C27H37N3O4S/c1-20-9-6-7-14-29(20)19-25-11-5-4-10-24(25)16-28-27(31)23-12-8-13-26(15-23)35(32,33)30-17-21(2)34-22(3)18-30/h4-5,8,10-13,15,20-22H,6-7,9,14,16-19H2,1-3H3,(H,28,31)/t20-,21-,22+/m0/s1
InChIKeyODSQAJJGJCYUEA-FDFHNCONSA-N
XLogP3.79
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24504058
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CID 4800684
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 2330706
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 17483248
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-ethylphenyl)benzamide
CID 8839491
3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[2-(2-ethylanilino)-2-oxoethyl]benzamide
CID 26905232
N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 51983604
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
4-chloro-3-(methanesulfonamido)-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
CID 52514656
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-hydroxy-2-phenylethyl)benzamide
CID 55370203
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-phenylpropyl)benzamide
CID 43010790
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide?
The IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide (CID 94113676) is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide is C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCC[C@@H]3C)c2)C[C@H](C)O1.
What is the InChIKey of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide?
The InChIKey is ODSQAJJGJCYUEA-FDFHNCONSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-20-9-6-7-14-29(20)19-25-11-5-4-10-24(25)16-28-27(31)23-12-8-13-26(15-23)35(32,33)30-17-21(2)34-22(3)18-30/h4-5,8,10-13,15,20-22H,6-7,9,14,16-19H2,1-3H3,(H,28,31)/t20-,21-,22+/m0/s1.
What are the key properties of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide?
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide has a molecular weight of 499.68 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 94113676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).