1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine

C21H28N2O3S — CID 113077400

IUPAC1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine
SMILESCCOc1ccccc1N1CCN(S(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C21H28N2O3S/c1-2-26-21-13-7-6-12-20(21)22-14-16-23(17-15-22)27(24,25)18-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13H,2,8,11,14-18H2,1H3
InChIKeyABPNXOCKFLHEKC-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.17
Rot. Bonds8

About 1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine

1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine (PubChem CID 113077400) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine
PubChem CID113077400
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine
SMILESCCOc1ccccc1N1CCN(S(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C21H28N2O3S/c1-2-26-21-13-7-6-12-20(21)22-14-16-23(17-15-22)27(24,25)18-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13H,2,8,11,14-18H2,1H3
InChIKeyABPNXOCKFLHEKC-UHFFFAOYSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
1-(2-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine
CID 32673178
1-benzylsulfonyl-4-(2-methoxyphenyl)piperazine
CID 669263
1-benzyl-4-(3-phenylpropylsulfonyl)piperazine
CID 113073931
1-(cyclopropylmethyl)-4-(3-phenylpropylsulfonyl)piperazine
CID 110708725
4-(3-phenylpropylsulfonyl)morpholine
CID 560201
2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397252
1-(2-methoxyphenyl)-4-(2-pyridin-2-ylethylsulfonyl)piperazine
CID 3717888
1-(3-phenylpropylsulfonyl)-4-propan-2-yloxypiperidine
CID 110725489
(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 95133049
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 100671557
1-(2-phenylethylsulfonyl)-4-(2-piperidin-1-ylphenoxy)piperidine
CID 174483108

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine?
The IUPAC name of 1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine (CID 113077400) is 1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine.
What is the SMILES notation for 1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine?
The canonical SMILES for 1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine is CCOc1ccccc1N1CCN(S(=O)(=O)CCCc2ccccc2)CC1.
What is the InChIKey of 1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine?
The InChIKey is ABPNXOCKFLHEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-2-26-21-13-7-6-12-20(21)22-14-16-23(17-15-22)27(24,25)18-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13H,2,8,11,14-18H2,1H3.
What are the key properties of 1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine?
1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine has a molecular weight of 388.53 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine is sourced from PubChem (CID 113077400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).