4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide

C21H26N2O4S2 — CID 45203635

IUPAC4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CSc3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2O4S2/c1-27-18-9-11-20(12-10-18)29(25,26)22-14-17-6-5-13-23(15-17)21(24)16-28-19-7-3-2-4-8-19/h2-4,7-12,17,22H,5-6,13-16H2,1H3
InChIKeyUYAKORXILYOFJU-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.00
Rot. Bonds8

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

4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide (PubChem CID 45203635) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
PubChem CID45203635
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Name4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CSc3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2O4S2/c1-27-18-9-11-20(12-10-18)29(25,26)22-14-17-6-5-13-23(15-17)21(24)16-28-19-7-3-2-4-8-19/h2-4,7-12,17,22H,5-6,13-16H2,1H3
InChIKeyUYAKORXILYOFJU-UHFFFAOYSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42288519
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-[[(3R)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42198115
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
1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235
4-methoxy-N-[[(3S)-1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42527977
4-methyl-N-[[(3S)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52522304
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-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 45226658

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide (CID 45203635) is 4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CSc3ccccc3)C2)cc1.
What is the InChIKey of 4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is UYAKORXILYOFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-27-18-9-11-20(12-10-18)29(25,26)22-14-17-6-5-13-23(15-17)21(24)16-28-19-7-3-2-4-8-19/h2-4,7-12,17,22H,5-6,13-16H2,1H3.
What are the key properties of 4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide?
4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 434.58 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 45203635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).