4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide

C21H25ClN2O4S — CID 108565138

IUPAC4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide
SMILESCc1ccc(OCC(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C
InChIInChI=1S/C21H25ClN2O4S/c1-15-3-6-19(13-16(15)2)28-14-21(25)24-11-9-18(10-12-24)23-29(26,27)20-7-4-17(22)5-8-20/h3-8,13,18,23H,9-12,14H2,1-2H3
InChIKeyZRGWGFCPRILXLS-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.31
Rot. Bonds6

About 4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide

4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 108565138) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide
PubChem CID108565138
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide
SMILESCc1ccc(OCC(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C
InChIInChI=1S/C21H25ClN2O4S/c1-15-3-6-19(13-16(15)2)28-14-21(25)24-11-9-18(10-12-24)23-29(26,27)20-7-4-17(22)5-8-20/h3-8,13,18,23H,9-12,14H2,1-2H3
InChIKeyZRGWGFCPRILXLS-UHFFFAOYSA-N
XLogP3.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide
CID 108564277
2-(4-chlorophenoxy)-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108554325
N-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 108552999
N-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 50823739
N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4-dimethylbenzenesulfonamide
CID 108564246
4-chloro-N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]benzenesulfonamide
CID 108565571
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
4-chloro-N-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]benzenesulfonamide
CID 50823468
N-cyclohexyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzenesulfonamide
CID 1084693
4-methyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide
CID 108565225
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
4-chloro-N-(1-pentanoylpiperidin-4-yl)benzenesulfonamide
CID 108566133

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide (CID 108565138) is 4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide is Cc1ccc(OCC(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C.
What is the InChIKey of 4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is ZRGWGFCPRILXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-15-3-6-19(13-16(15)2)28-14-21(25)24-11-9-18(10-12-24)23-29(26,27)20-7-4-17(22)5-8-20/h3-8,13,18,23H,9-12,14H2,1-2H3.
What are the key properties of 4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide?
4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 436.96 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 108565138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).