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

C19H18Cl3NO4S — CID 4309442

IUPAC(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C19H18Cl3NO4S/c20-14-5-4-13(18(22)10-14)12-27-19(24)16-11-15(6-7-17(16)21)28(25,26)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9,12H2
InChIKeyCXFDAMXOPYGLBW-UHFFFAOYSA-N
MW462.78 g/mol
LogP5.18
Rot. Bonds5

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

(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 4309442) has the molecular formula C19H18Cl3NO4S and a molecular weight of 462.78 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID4309442
Molecular FormulaC19H18Cl3NO4S
Molecular Weight462.78 g/mol
Exact Mass461.00
IUPAC Name(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C19H18Cl3NO4S/c20-14-5-4-13(18(22)10-14)12-27-19(24)16-11-15(6-7-17(16)21)28(25,26)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9,12H2
InChIKeyCXFDAMXOPYGLBW-UHFFFAOYSA-N
XLogP5.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4544563
(2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3642890
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55384474
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599269
(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 42983563
2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 1124170
propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 46668568
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 31851924
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599121
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 4309442) is (2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate is O=C(OCc1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is CXFDAMXOPYGLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO4S/c20-14-5-4-13(18(22)10-14)12-27-19(24)16-11-15(6-7-17(16)21)28(25,26)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9,12H2.
What are the key properties of (2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 462.78 g/mol, XLogP of 5.18, 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-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4309442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).