N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide

C32H40N2O5S2 — CID 11635721

IUPACN-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C32H40N2O5S2/c1-4-34(32(35)24-25-10-14-29(15-11-25)40(2,36)37)28-18-21-33(22-19-28)23-20-31(26-8-6-5-7-9-26)27-12-16-30(17-13-27)41(3,38)39/h5-17,28,31H,4,18-24H2,1-3H3
InChIKeyCOHWEVSELQDEED-UHFFFAOYSA-N
MW596.82 g/mol
LogP4.57
Rot. Bonds11

About N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide

N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide (PubChem CID 11635721) has the molecular formula C32H40N2O5S2 and a molecular weight of 596.82 g/mol. Its IUPAC name is N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide
PubChem CID11635721
Molecular FormulaC32H40N2O5S2
Molecular Weight596.82 g/mol
Exact Mass596.24
IUPAC NameN-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C32H40N2O5S2/c1-4-34(32(35)24-25-10-14-29(15-11-25)40(2,36)37)28-18-21-33(22-19-28)23-20-31(26-8-6-5-7-9-26)27-12-16-30(17-13-27)41(3,38)39/h5-17,28,31H,4,18-24H2,1-3H3
InChIKeyCOHWEVSELQDEED-UHFFFAOYSA-N
XLogP4.57
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.82
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide?
The IUPAC name of N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide (CID 11635721) is N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide?
The InChIKey is COHWEVSELQDEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5S2/c1-4-34(32(35)24-25-10-14-29(15-11-25)40(2,36)37)28-18-21-33(22-19-28)23-20-31(26-8-6-5-7-9-26)27-12-16-30(17-13-27)41(3,38)39/h5-17,28,31H,4,18-24H2,1-3H3.
What are the key properties of N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide?
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide has a molecular weight of 596.82 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 11635721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).