(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

C20H21Cl2NO4S — CID 4544563

IUPAC(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2NO4S/c1-14-5-8-17(28(25,26)23-9-3-2-4-10-23)12-18(14)20(24)27-13-15-6-7-16(21)11-19(15)22/h5-8,11-12H,2-4,9-10,13H2,1H3
InChIKeyQXBHGVMKKASNPV-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.83
Rot. Bonds5

About (2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 4544563) has the molecular formula C20H21Cl2NO4S and a molecular weight of 442.36 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID4544563
Molecular FormulaC20H21Cl2NO4S
Molecular Weight442.36 g/mol
Exact Mass441.06
IUPAC Name(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2NO4S/c1-14-5-8-17(28(25,26)23-9-3-2-4-10-23)12-18(14)20(24)27-13-15-6-7-16(21)11-19(15)22/h5-8,11-12H,2-4,9-10,13H2,1H3
InChIKeyQXBHGVMKKASNPV-UHFFFAOYSA-N
XLogP4.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 4309442
(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636169
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 5109449
(4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573982
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573808
2-propan-2-yloxyethyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 55356811
(2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3642890
ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate
CID 28634134
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55384474
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 27014585
(3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 3503609

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (CID 4544563) is (2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is QXBHGVMKKASNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4S/c1-14-5-8-17(28(25,26)23-9-3-2-4-10-23)12-18(14)20(24)27-13-15-6-7-16(21)11-19(15)22/h5-8,11-12H,2-4,9-10,13H2,1H3.
What are the key properties of (2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 442.36 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4544563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).