1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine

C16H26N2O2S — CID 123477126

IUPAC1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine
SMILESCCc1cccc(CN2CCN(S(=O)(=O)C(C)C)CC2)c1
InChIInChI=1S/C16H26N2O2S/c1-4-15-6-5-7-16(12-15)13-17-8-10-18(11-9-17)21(19,20)14(2)3/h5-7,12,14H,4,8-11,13H2,1-3H3
InChIKeyDAIXJECKNNLZBJ-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.10
Rot. Bonds5

About 1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine

1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine (PubChem CID 123477126) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine
PubChem CID123477126
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine
SMILESCCc1cccc(CN2CCN(S(=O)(=O)C(C)C)CC2)c1
InChIInChI=1S/C16H26N2O2S/c1-4-15-6-5-7-16(12-15)13-17-8-10-18(11-9-17)21(19,20)14(2)3/h5-7,12,14H,4,8-11,13H2,1-3H3
InChIKeyDAIXJECKNNLZBJ-UHFFFAOYSA-N
XLogP2.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589
1-(4-ethylphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 4994124
N-[2-[4-[(3-ethylphenyl)methyl]piperazin-1-yl]ethyl]-N-methylacetamide
CID 118362507
1-[(3-chlorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 17378936
1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584
N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918442
4-[(3-fluorophenyl)methyl]piperazine-1-sulfonamide
CID 47147073
N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-2-sulfonamide
CID 64590840
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 43924692
(3R,4S)-1-[(3-ethylphenyl)methyl]-3,4-dimethylpyrrolidine
CID 145294189
N-[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 62419918
1-(2,6-difluorophenyl)sulfonyl-4-[(3-propan-2-yloxyphenyl)methyl]piperazine
CID 55831490

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine?
The IUPAC name of 1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine (CID 123477126) is 1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine.
What is the SMILES notation for 1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine?
The canonical SMILES for 1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine is CCc1cccc(CN2CCN(S(=O)(=O)C(C)C)CC2)c1.
What is the InChIKey of 1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine?
The InChIKey is DAIXJECKNNLZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-4-15-6-5-7-16(12-15)13-17-8-10-18(11-9-17)21(19,20)14(2)3/h5-7,12,14H,4,8-11,13H2,1-3H3.
What are the key properties of 1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine?
1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine has a molecular weight of 310.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine is sourced from PubChem (CID 123477126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).