(3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate

C20H21Cl2NO5S — CID 25310532

IUPAC(3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1cccc(COC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1
InChIInChI=1S/C20H21Cl2NO5S/c1-27-17-4-2-3-14(11-17)13-28-20(24)15-7-9-23(10-8-15)29(25,26)19-12-16(21)5-6-18(19)22/h2-6,11-12,15H,7-10,13H2,1H3
InChIKeyGDIUUODHCFRQMA-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.15
Rot. Bonds6

About (3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate

(3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 25310532) has the molecular formula C20H21Cl2NO5S and a molecular weight of 458.36 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID25310532
Molecular FormulaC20H21Cl2NO5S
Molecular Weight458.36 g/mol
Exact Mass457.05
IUPAC Name(3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1cccc(COC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1
InChIInChI=1S/C20H21Cl2NO5S/c1-27-17-4-2-3-14(11-17)13-28-20(24)15-7-9-23(10-8-15)29(25,26)19-12-16(21)5-6-18(19)22/h2-6,11-12,15H,7-10,13H2,1H3
InChIKeyGDIUUODHCFRQMA-UHFFFAOYSA-N
XLogP4.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42983013
(3-methoxyphenyl)methyl 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 27026066
(3-methoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46545357
(6-methoxynaphthalen-2-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55554776
1-(2,5-dichlorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 27228877
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 7953770
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26870111
1-(4-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3192910
(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791128
(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525224
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 5092977

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate (CID 25310532) is (3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate is COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is GDIUUODHCFRQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO5S/c1-27-17-4-2-3-14(11-17)13-28-20(24)15-7-9-23(10-8-15)29(25,26)19-12-16(21)5-6-18(19)22/h2-6,11-12,15H,7-10,13H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
(3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 458.36 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 25310532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).