4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide

C22H24N2O4S — CID 42288519

IUPAC4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H24N2O4S/c1-28-20-10-12-21(13-11-20)29(26,27)23-16-19-8-5-15-24(17-19)22(25)14-9-18-6-3-2-4-7-18/h2-4,6-7,10-13,19,23H,5,8,15-17H2,1H3/t19-/m1/s1
InChIKeyMJVJPEXIAXFRMT-LJQANCHMSA-N
MW412.51 g/mol
LogP2.26
Rot. Bonds5

About 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide

4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide (PubChem CID 42288519) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide
PubChem CID42288519
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H24N2O4S/c1-28-20-10-12-21(13-11-20)29(26,27)23-16-19-8-5-15-24(17-19)22(25)14-9-18-6-3-2-4-7-18/h2-4,6-7,10-13,19,23H,5,8,15-17H2,1H3/t19-/m1/s1
InChIKeyMJVJPEXIAXFRMT-LJQANCHMSA-N
XLogP2.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 45203635
4-methoxy-N-[[(3R)-1-(2-pyrrolidin-1-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 26333357
4-methoxy-N-[[(3S)-1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42527977
4-methoxy-N-[[(3S)-1-(2-piperidin-1-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42460993
4-methoxy-N-[[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 26391154
N-[[(3R)-1-(cyclohexene-1-carbonyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 26322895
N-[[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 45229284
N-[[(3S)-1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 26321541
4-methoxy-N-[[(3S)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 25370158
4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42198115
N-[(1-acetylpiperidin-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 110736220
N-[(2S)-1-[3-(methanesulfonamidomethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 55940304

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide (CID 42288519) is 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is MJVJPEXIAXFRMT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-28-20-10-12-21(13-11-20)29(26,27)23-16-19-8-5-15-24(17-19)22(25)14-9-18-6-3-2-4-7-18/h2-4,6-7,10-13,19,23H,5,8,15-17H2,1H3/t19-/m1/s1.
What are the key properties of 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide?
4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 412.51 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 42288519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).