1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one

C22H27ClN2O5S — CID 162645279

IUPAC1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1
InChIInChI=1S/C22H27ClN2O5S/c1-29-16-4-6-17(7-5-16)31(27,28)25-11-9-15(10-12-25)3-8-21(26)18-13-19(23)20(24)14-22(18)30-2/h4-7,13-15H,3,8-12,24H2,1-2H3
InChIKeyBLTGJELNKQOBPV-UHFFFAOYSA-N
MW466.99 g/mol
LogP4.00
Rot. Bonds8

About 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one

1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one (PubChem CID 162645279) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one
PubChem CID162645279
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Name1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1
InChIInChI=1S/C22H27ClN2O5S/c1-29-16-4-6-17(7-5-16)31(27,28)25-11-9-15(10-12-25)3-8-21(26)18-13-19(23)20(24)14-22(18)30-2/h4-7,13-15H,3,8-12,24H2,1-2H3
InChIKeyBLTGJELNKQOBPV-UHFFFAOYSA-N
XLogP4.00
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide
CID 162649188
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride
CID 19081841
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[(2-methylcyclohexyl)methyl]piperidin-4-yl]propan-1-one
CID 118734515
N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 162652332
4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride
CID 23202535
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]propan-1-one;hydrochloride
CID 19081987
2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-N,N-dimethylethanamine
CID 75416418
4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylic acid
CID 146619684
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperidine
CID 55476665
[2-(2-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31154587
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one
CID 142261102

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one?
The IUPAC name of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one (CID 162645279) is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one is COc1ccc(S(=O)(=O)N2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1.
What is the InChIKey of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one?
The InChIKey is BLTGJELNKQOBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-29-16-4-6-17(7-5-16)31(27,28)25-11-9-15(10-12-25)3-8-21(26)18-13-19(23)20(24)14-22(18)30-2/h4-7,13-15H,3,8-12,24H2,1-2H3.
What are the key properties of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one?
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one has a molecular weight of 466.99 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one is sourced from PubChem (CID 162645279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).