2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone

C25H41N3O5S — CID 71133403

IUPAC2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)CC(C)COCC(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1
InChIInChI=1S/C25H41N3O5S/c1-19(18-34(30,31)25-20(2)14-23(32-5)15-21(25)3)16-33-17-24(29)28-12-10-27(11-13-28)22-6-8-26(4)9-7-22/h14-15,19,22H,6-13,16-18H2,1-5H3
InChIKeyLDNVWAQWUHEWFR-UHFFFAOYSA-N
MW495.69 g/mol
LogP1.98
Rot. Bonds9

About 2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone

2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 71133403) has the molecular formula C25H41N3O5S and a molecular weight of 495.69 g/mol. Its IUPAC name is 2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
PubChem CID71133403
Molecular FormulaC25H41N3O5S
Molecular Weight495.69 g/mol
Exact Mass495.28
IUPAC Name2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)CC(C)COCC(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1
InChIInChI=1S/C25H41N3O5S/c1-19(18-34(30,31)25-20(2)14-23(32-5)15-21(25)3)16-33-17-24(29)28-12-10-27(11-13-28)22-6-8-26(4)9-7-22/h14-15,19,22H,6-13,16-18H2,1-5H3
InChIKeyLDNVWAQWUHEWFR-UHFFFAOYSA-N
XLogP1.98
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (CID 71133403) is 2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is COc1cc(C)c(S(=O)(=O)CC(C)COCC(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1.
What is the InChIKey of 2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is LDNVWAQWUHEWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O5S/c1-19(18-34(30,31)25-20(2)14-23(32-5)15-21(25)3)16-33-17-24(29)28-12-10-27(11-13-28)22-6-8-26(4)9-7-22/h14-15,19,22H,6-13,16-18H2,1-5H3.
What are the key properties of 2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 495.69 g/mol, XLogP of 1.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpropoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71133403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).