N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide

C21H33N3O4S — CID 100842649

IUPACN-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESC[C@@H]1CN(Cc2ccc(C(=O)N3CCC[C@@H](CNS(C)(=O)=O)C3)cc2)C[C@@H](C)O1
InChIInChI=1S/C21H33N3O4S/c1-16-12-23(13-17(2)28-16)14-18-6-8-20(9-7-18)21(25)24-10-4-5-19(15-24)11-22-29(3,26)27/h6-9,16-17,19,22H,4-5,10-15H2,1-3H3/t16-,17-,19+/m1/s1
InChIKeyXSGHRMILEDHQKS-LMMKCTJWSA-N
MW423.58 g/mol
LogP1.70
Rot. Bonds6

About N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide

N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 100842649) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
PubChem CID100842649
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESC[C@@H]1CN(Cc2ccc(C(=O)N3CCC[C@@H](CNS(C)(=O)=O)C3)cc2)C[C@@H](C)O1
InChIInChI=1S/C21H33N3O4S/c1-16-12-23(13-17(2)28-16)14-18-6-8-20(9-7-18)21(25)24-10-4-5-19(15-24)11-22-29(3,26)27/h6-9,16-17,19,22H,4-5,10-15H2,1-3H3/t16-,17-,19+/m1/s1
InChIKeyXSGHRMILEDHQKS-LMMKCTJWSA-N
XLogP1.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540253
N-[[(3R)-1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51954491
N-[[1-(4-aminobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 60963148
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971294
N-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51079196
N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044267
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methanone
CID 124694666
1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 74138603
methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate
CID 124829290
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 55845372
N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55666094
N-[[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 47180844

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide (CID 100842649) is N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide is C[C@@H]1CN(Cc2ccc(C(=O)N3CCC[C@@H](CNS(C)(=O)=O)C3)cc2)C[C@@H](C)O1.
What is the InChIKey of N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is XSGHRMILEDHQKS-LMMKCTJWSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-16-12-23(13-17(2)28-16)14-18-6-8-20(9-7-18)21(25)24-10-4-5-19(15-24)11-22-29(3,26)27/h6-9,16-17,19,22H,4-5,10-15H2,1-3H3/t16-,17-,19+/m1/s1.
What are the key properties of N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 423.58 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 100842649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).