2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide

C20H22Cl2N2O6S — CID 90629015

IUPAC2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCc1cc(OC2CCN(C(=O)CCNS(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc(=O)o1
InChIInChI=1S/C20H22Cl2N2O6S/c1-13-11-15(12-19(26)29-13)30-14-6-9-24(10-7-14)18(25)5-8-23-31(27,28)20-16(21)3-2-4-17(20)22/h2-4,11-12,14,23H,5-10H2,1H3
InChIKeyYJJWDMIFSWQMEM-UHFFFAOYSA-N
MW489.38 g/mol
LogP2.99
Rot. Bonds7

About 2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide

2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 90629015) has the molecular formula C20H22Cl2N2O6S and a molecular weight of 489.38 g/mol. Its IUPAC name is 2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID90629015
Molecular FormulaC20H22Cl2N2O6S
Molecular Weight489.38 g/mol
Exact Mass488.06
IUPAC Name2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCc1cc(OC2CCN(C(=O)CCNS(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc(=O)o1
InChIInChI=1S/C20H22Cl2N2O6S/c1-13-11-15(12-19(26)29-13)30-14-6-9-24(10-7-14)18(25)5-8-23-31(27,28)20-16(21)3-2-4-17(20)22/h2-4,11-12,14,23H,5-10H2,1H3
InChIKeyYJJWDMIFSWQMEM-UHFFFAOYSA-N
XLogP2.99
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90629021
4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629053
6-methyl-4-[1-(5-phenylpentanoyl)piperidin-4-yl]oxypyran-2-one
CID 90629096
6-methyl-4-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]oxypyran-2-one
CID 90629092
benzyl N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate
CID 90629153
2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90628600
2-[1-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592588
4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629033
4-[1-[4-(3,4-dichlorophenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 121155785
4-(2-methyl-6-oxopyran-4-yl)oxy-N-(3-phenylpropyl)piperidine-1-carboxamide
CID 90629205
6-methyl-4-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyran-2-one
CID 129410643
4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628629

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 90629015) is 2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide is Cc1cc(OC2CCN(C(=O)CCNS(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc(=O)o1.
What is the InChIKey of 2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is YJJWDMIFSWQMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O6S/c1-13-11-15(12-19(26)29-13)30-14-6-9-24(10-7-14)18(25)5-8-23-31(27,28)20-16(21)3-2-4-17(20)22/h2-4,11-12,14,23H,5-10H2,1H3.
What are the key properties of 2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 489.38 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 90629015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).