(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C19H19Cl2NO4S — CID 16548658

IUPAC(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H19Cl2NO4S/c1-13-5-6-14(19(23)26-17-8-7-15(20)12-16(17)21)11-18(13)27(24,25)22-9-3-2-4-10-22/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyKIQAMAZAKSKKFV-UHFFFAOYSA-N
MW428.34 g/mol
LogP4.70
Rot. Bonds4

About (2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate

(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 16548658) has the molecular formula C19H19Cl2NO4S and a molecular weight of 428.34 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID16548658
Molecular FormulaC19H19Cl2NO4S
Molecular Weight428.34 g/mol
Exact Mass427.04
IUPAC Name(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H19Cl2NO4S/c1-13-5-6-14(19(23)26-17-8-7-15(20)12-16(17)21)11-18(13)27(24,25)22-9-3-2-4-10-22/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyKIQAMAZAKSKKFV-UHFFFAOYSA-N
XLogP4.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2673663
(2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 8928403
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
N-(5-chloro-2-pyridinyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1102150
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218
2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528571
4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274
N-(4-chloro-2-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9003684
N-(5-chloro-2-pyridinyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1217132
4-methyl-3-piperidin-1-ylsulfonyl-N'-(2,4,6-trichlorophenyl)benzohydrazide
CID 26251360
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2386484
(4-methylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2390804

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 16548658) is (2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)Oc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is KIQAMAZAKSKKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4S/c1-13-5-6-14(19(23)26-17-8-7-15(20)12-16(17)21)11-18(13)27(24,25)22-9-3-2-4-10-22/h5-8,11-12H,2-4,9-10H2,1H3.
What are the key properties of (2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 428.34 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16548658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).