N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide

C20H32N2O5S — CID 167145793

IUPACN-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide
SMILESCOCC1[C@@H](NS(=O)(=O)C(C)C)CCCN1C(=O)COc1ccc(C)cc1C
InChIInChI=1S/C20H32N2O5S/c1-14(2)28(24,25)21-17-7-6-10-22(18(17)12-26-5)20(23)13-27-19-9-8-15(3)11-16(19)4/h8-9,11,14,17-18,21H,6-7,10,12-13H2,1-5H3/t17-,18?/m0/s1
InChIKeyWOUGFNSZDWEZAB-ZENAZSQFSA-N
MW412.55 g/mol
LogP2.02
Rot. Bonds8

About N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide

N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide (PubChem CID 167145793) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide
PubChem CID167145793
Molecular FormulaC20H32N2O5S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC NameN-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide
SMILESCOCC1[C@@H](NS(=O)(=O)C(C)C)CCCN1C(=O)COc1ccc(C)cc1C
InChIInChI=1S/C20H32N2O5S/c1-14(2)28(24,25)21-17-7-6-10-22(18(17)12-26-5)20(23)13-27-19-9-8-15(3)11-16(19)4/h8-9,11,14,17-18,21H,6-7,10,12-13H2,1-5H3/t17-,18?/m0/s1
InChIKeyWOUGFNSZDWEZAB-ZENAZSQFSA-N
XLogP2.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide with MolForge

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Related Compounds

N-[2-(methoxymethyl)-1-[2-(3-methylpyrazin-2-yl)oxyacetyl]piperidin-3-yl]propane-2-sulfonamide
CID 167145758
2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030302
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421409
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636107
2-(2,4-dimethylphenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86920438
2-(2,4-dimethylphenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42919830
2-(2,4-dimethylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112977889
N-[(2R)-1-[2-(5,6-dimethylpyrimidin-4-yl)oxyacetyl]-2-(methoxymethyl)piperidin-3-yl]methanesulfonamide
CID 167117729
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 124592670
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124696648

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide (CID 167145793) is N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide is COCC1[C@@H](NS(=O)(=O)C(C)C)CCCN1C(=O)COc1ccc(C)cc1C.
What is the InChIKey of N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide?
The InChIKey is WOUGFNSZDWEZAB-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H32N2O5S/c1-14(2)28(24,25)21-17-7-6-10-22(18(17)12-26-5)20(23)13-27-19-9-8-15(3)11-16(19)4/h8-9,11,14,17-18,21H,6-7,10,12-13H2,1-5H3/t17-,18?/m0/s1.
What are the key properties of N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide?
N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide has a molecular weight of 412.55 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(2,4-dimethylphenoxy)acetyl]-2-(methoxymethyl)piperidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 167145793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).