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

C18H28ClN3O4S — CID 57001896

IUPAC1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one
SMILESCOc1cc(N)c(Cl)cc1CC(=O)CC1CCN(CC(N)S(C)(=O)=O)CC1
InChIInChI=1S/C18H28ClN3O4S/c1-26-17-10-16(20)15(19)9-13(17)8-14(23)7-12-3-5-22(6-4-12)11-18(21)27(2,24)25/h9-10,12,18H,3-8,11,20-21H2,1-2H3
InChIKeyNZDVVJLSUVWKAD-UHFFFAOYSA-N
MW417.96 g/mol
LogP1.47
Rot. Bonds8

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

1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one (PubChem CID 57001896) has the molecular formula C18H28ClN3O4S and a molecular weight of 417.96 g/mol. Its IUPAC name is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one
PubChem CID57001896
Molecular FormulaC18H28ClN3O4S
Molecular Weight417.96 g/mol
Exact Mass417.15
IUPAC Name1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one
SMILESCOc1cc(N)c(Cl)cc1CC(=O)CC1CCN(CC(N)S(C)(=O)=O)CC1
InChIInChI=1S/C18H28ClN3O4S/c1-26-17-10-16(20)15(19)9-13(17)8-14(23)7-12-3-5-22(6-4-12)11-18(21)27(2,24)25/h9-10,12,18H,3-8,11,20-21H2,1-2H3
InChIKeyNZDVVJLSUVWKAD-UHFFFAOYSA-N
XLogP1.47
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-methylpiperidin-4-yl)propan-2-one
CID 67740825
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-methoxyethyl)piperidin-4-yl]propan-2-one
CID 67740846
4-[3-(4-amino-5-chloro-2-methoxyphenyl)-2-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine
CID 67740662
1-(4-amino-5-chloro-2-methoxyphenyl)-5-(4-methoxypiperidin-1-yl)pentan-2-one
CID 67741085
4-amino-5-chloro-N-[[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 45275446
[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride
CID 45274994
2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride
CID 169490787
2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625575
4-amino-5-chloro-N-[1-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786696
CID 59280146
CID 59280146
5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one
CID 57166635
(4-amino-5-chloro-2-methoxyphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone
CID 119781937

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one?
The IUPAC name of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one (CID 57001896) is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one.
What is the SMILES notation for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one?
The canonical SMILES for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one is COc1cc(N)c(Cl)cc1CC(=O)CC1CCN(CC(N)S(C)(=O)=O)CC1.
What is the InChIKey of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one?
The InChIKey is NZDVVJLSUVWKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O4S/c1-26-17-10-16(20)15(19)9-13(17)8-14(23)7-12-3-5-22(6-4-12)11-18(21)27(2,24)25/h9-10,12,18H,3-8,11,20-21H2,1-2H3.
What are the key properties of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one?
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one has a molecular weight of 417.96 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(2-amino-2-methylsulfonylethyl)piperidin-4-yl]propan-2-one is sourced from PubChem (CID 57001896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).