(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

C20H22ClNO5S — CID 18207366

IUPAC(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC(C)C3)c2)cc1
InChIInChI=1S/C20H22ClNO5S/c1-14-4-3-11-22(13-14)28(24,25)19-12-15(5-10-18(19)21)20(23)27-17-8-6-16(26-2)7-9-17/h5-10,12,14H,3-4,11,13H2,1-2H3
InChIKeyRRMKCQXBWBEMCZ-UHFFFAOYSA-N
MW423.92 g/mol
LogP3.99
Rot. Bonds5

About (4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 18207366) has the molecular formula C20H22ClNO5S and a molecular weight of 423.92 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID18207366
Molecular FormulaC20H22ClNO5S
Molecular Weight423.92 g/mol
Exact Mass423.09
IUPAC Name(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC(C)C3)c2)cc1
InChIInChI=1S/C20H22ClNO5S/c1-14-4-3-11-22(13-14)28(24,25)19-12-15(5-10-18(19)21)20(23)27-17-8-6-16(26-2)7-9-17/h5-10,12,14H,3-4,11,13H2,1-2H3
InChIKeyRRMKCQXBWBEMCZ-UHFFFAOYSA-N
XLogP3.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2679233
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 46810950
(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 24530164
[2-(azocan-1-yl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 55401048
[2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3887722
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504066
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 2609330
methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
CID 107225197

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (CID 18207366) is (4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is COc1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC(C)C3)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is RRMKCQXBWBEMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5S/c1-14-4-3-11-22(13-14)28(24,25)19-12-15(5-10-18(19)21)20(23)27-17-8-6-16(26-2)7-9-17/h5-10,12,14H,3-4,11,13H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 423.92 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 18207366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).