(2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C21H23Cl2NO4S — CID 3923822

IUPAC(2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCc3ccc(Cl)cc3Cl)cc2)C1
InChIInChI=1S/C21H23Cl2NO4S/c1-14-9-15(2)12-24(11-14)29(26,27)19-7-4-16(5-8-19)21(25)28-13-17-3-6-18(22)10-20(17)23/h3-8,10,14-15H,9,11-13H2,1-2H3
InChIKeyQYPMNTIHYZYITB-UHFFFAOYSA-N
MW456.39 g/mol
LogP5.02
Rot. Bonds5

About (2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

(2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 3923822) has the molecular formula C21H23Cl2NO4S and a molecular weight of 456.39 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID3923822
Molecular FormulaC21H23Cl2NO4S
Molecular Weight456.39 g/mol
Exact Mass455.07
IUPAC Name(2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCc3ccc(Cl)cc3Cl)cc2)C1
InChIInChI=1S/C21H23Cl2NO4S/c1-14-9-15(2)12-24(11-14)29(26,27)19-7-4-16(5-8-19)21(25)28-13-17-3-6-18(22)10-20(17)23/h3-8,10,14-15H,9,11-13H2,1-2H3
InChIKeyQYPMNTIHYZYITB-UHFFFAOYSA-N
XLogP5.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3423473
N'-[(4-chlorobenzoyl)amino]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzohydrazide
CID 153352350
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 4309442
[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4544563
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2112493
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 26916479
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7197040
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600668

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 3923822) is (2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCc3ccc(Cl)cc3Cl)cc2)C1.
What is the InChIKey of (2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is QYPMNTIHYZYITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO4S/c1-14-9-15(2)12-24(11-14)29(26,27)19-7-4-16(5-8-19)21(25)28-13-17-3-6-18(22)10-20(17)23/h3-8,10,14-15H,9,11-13H2,1-2H3.
What are the key properties of (2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
(2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 456.39 g/mol, XLogP of 5.02, 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 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 3923822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).