N-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide

C17H28N2O3S — CID 98791750

IUPACN-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide
SMILESCc1ccc(C)c([C@H]2CN(CCCNS(C)(=O)=O)[C@@H](C)CO2)c1
InChIInChI=1S/C17H28N2O3S/c1-13-6-7-14(2)16(10-13)17-11-19(15(3)12-22-17)9-5-8-18-23(4,20)21/h6-7,10,15,17-18H,5,8-9,11-12H2,1-4H3/t15-,17+/m0/s1
InChIKeyLLVHXZKCEVBSOU-DOTOQJQBSA-N
MW340.49 g/mol
LogP2.00
Rot. Bonds6

About N-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide

N-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide (PubChem CID 98791750) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is N-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide
PubChem CID98791750
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC NameN-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide
SMILESCc1ccc(C)c([C@H]2CN(CCCNS(C)(=O)=O)[C@@H](C)CO2)c1
InChIInChI=1S/C17H28N2O3S/c1-13-6-7-14(2)16(10-13)17-11-19(15(3)12-22-17)9-5-8-18-23(4,20)21/h6-7,10,15,17-18H,5,8-9,11-12H2,1-4H3/t15-,17+/m0/s1
InChIKeyLLVHXZKCEVBSOU-DOTOQJQBSA-N
XLogP2.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide (CID 98791750) is N-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide is Cc1ccc(C)c([C@H]2CN(CCCNS(C)(=O)=O)[C@@H](C)CO2)c1.
What is the InChIKey of N-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide?
The InChIKey is LLVHXZKCEVBSOU-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-13-6-7-14(2)16(10-13)17-11-19(15(3)12-22-17)9-5-8-18-23(4,20)21/h6-7,10,15,17-18H,5,8-9,11-12H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of N-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide?
N-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide has a molecular weight of 340.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propyl]methanesulfonamide is sourced from PubChem (CID 98791750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).