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

C31H46N4O5S2 — CID 57403931

IUPACN-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(S(=O)(=O)CC)CC2)CC1
InChIInChI=1S/C31H46N4O5S2/c1-4-35(31(36)25-26-11-13-29(14-12-26)41(3,37)38)28-15-18-32(19-16-28)20-17-30(27-9-7-6-8-10-27)33-21-23-34(24-22-33)42(39,40)5-2/h6-14,28,30H,4-5,15-25H2,1-3H3
InChIKeyBDNJKHFQQJXFNJ-UHFFFAOYSA-N
MW618.87 g/mol
LogP3.04
Rot. Bonds12

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

N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 57403931) has the molecular formula C31H46N4O5S2 and a molecular weight of 618.87 g/mol. Its IUPAC name is N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID57403931
Molecular FormulaC31H46N4O5S2
Molecular Weight618.87 g/mol
Exact Mass618.29
IUPAC NameN-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(S(=O)(=O)CC)CC2)CC1
InChIInChI=1S/C31H46N4O5S2/c1-4-35(31(36)25-26-11-13-29(14-12-26)41(3,37)38)28-15-18-32(19-16-28)20-17-30(27-9-7-6-8-10-27)33-21-23-34(24-22-33)42(39,40)5-2/h6-14,28,30H,4-5,15-25H2,1-3H3
InChIKeyBDNJKHFQQJXFNJ-UHFFFAOYSA-N
XLogP3.04
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.87
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-phenyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]propyl]piperidin-4-yl]acetamide
CID 3011733
N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 3011718
N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 58822451
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-phenyl-3-piperidin-4-ylpropyl]piperidin-4-yl]acetamide
CID 58919605
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenyl-3-piperidin-4-ylpropyl)piperidin-4-yl]acetamide
CID 18442950
N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide
CID 10142994
N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 10209551
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 10129271
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride
CID 10312305
1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
CID 5276415
N-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 57395184
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 10218769

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 57403931) is N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(S(=O)(=O)CC)CC2)CC1.
What is the InChIKey of N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is BDNJKHFQQJXFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O5S2/c1-4-35(31(36)25-26-11-13-29(14-12-26)41(3,37)38)28-15-18-32(19-16-28)20-17-30(27-9-7-6-8-10-27)33-21-23-34(24-22-33)42(39,40)5-2/h6-14,28,30H,4-5,15-25H2,1-3H3.
What are the key properties of N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 618.87 g/mol, XLogP of 3.04, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 57403931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).