4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide

C21H27N3O4S — CID 42198115

IUPAC4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)CCc3ccncc3)C2)cc1
InChIInChI=1S/C21H27N3O4S/c1-28-19-5-7-20(8-6-19)29(26,27)23-15-18-3-2-14-24(16-18)21(25)9-4-17-10-12-22-13-11-17/h5-8,10-13,18,23H,2-4,9,14-16H2,1H3/t18-/m0/s1
InChIKeyWNMFBMMLBNDORL-SFHVURJKSA-N
MW417.53 g/mol
LogP2.24
Rot. Bonds8

About 4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide

4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide (PubChem CID 42198115) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide
PubChem CID42198115
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)CCc3ccncc3)C2)cc1
InChIInChI=1S/C21H27N3O4S/c1-28-19-5-7-20(8-6-19)29(26,27)23-15-18-3-2-14-24(16-18)21(25)9-4-17-10-12-22-13-11-17/h5-8,10-13,18,23H,2-4,9,14-16H2,1H3/t18-/m0/s1
InChIKeyWNMFBMMLBNDORL-SFHVURJKSA-N
XLogP2.24
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[[(3R)-1-(2-pyrrolidin-1-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 26333357
4-methoxy-N-[[(3S)-1-(2-piperidin-1-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42460993
4-methoxy-N-[[(3S)-1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42527977
4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 45203635
4-methoxy-N-[[(3S)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 25370158
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-methyl-4-[3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119398091
4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42288519
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
N-[[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 42475731

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide (CID 42198115) is 4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)CCc3ccncc3)C2)cc1.
What is the InChIKey of 4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is WNMFBMMLBNDORL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-28-19-5-7-20(8-6-19)29(26,27)23-15-18-3-2-14-24(16-18)21(25)9-4-17-10-12-22-13-11-17/h5-8,10-13,18,23H,2-4,9,14-16H2,1H3/t18-/m0/s1.
What are the key properties of 4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide?
4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 42198115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).