1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine

C16H24N2O2S — CID 117111656

IUPAC1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine
SMILESCS(=O)(=O)CC1(c2ccc(CN3CCNCC3)cc2)CC1
InChIInChI=1S/C16H24N2O2S/c1-21(19,20)13-16(6-7-16)15-4-2-14(3-5-15)12-18-10-8-17-9-11-18/h2-5,17H,6-13H2,1H3
InChIKeyHTNDQZVXSIWKMQ-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.17
Rot. Bonds5

About 1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine

1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine (PubChem CID 117111656) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine
PubChem CID117111656
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine
SMILESCS(=O)(=O)CC1(c2ccc(CN3CCNCC3)cc2)CC1
InChIInChI=1S/C16H24N2O2S/c1-21(19,20)13-16(6-7-16)15-4-2-14(3-5-15)12-18-10-8-17-9-11-18/h2-5,17H,6-13H2,1H3
InChIKeyHTNDQZVXSIWKMQ-UHFFFAOYSA-N
XLogP1.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[4-(piperazin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117438634
1-[[4-(2-methylsulfonylethyl)phenyl]methyl]piperazine
CID 117111643
[1-[4-(piperazin-1-ylmethyl)phenyl]cyclobutyl]methanamine
CID 117403046
4-[4-(piperazin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117459996
N-[1-[4-(piperazin-1-ylmethyl)phenyl]cyclopropyl]acetamide
CID 71111619
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]piperazine
CID 82129251
1-[[4-[(1-methoxycyclopropyl)methyl]phenyl]methyl]piperazine
CID 117111635
[1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]cyclobutyl]methanamine
CID 117113179
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669
1-[[4-(2,2-dimethylpropyl)phenyl]methyl]piperazine
CID 117368978
1-[(4-propan-2-ylsulfanylphenyl)methyl]piperazine
CID 82264824

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine?
The IUPAC name of 1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine (CID 117111656) is 1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine?
The canonical SMILES for 1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine is CS(=O)(=O)CC1(c2ccc(CN3CCNCC3)cc2)CC1.
What is the InChIKey of 1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine?
The InChIKey is HTNDQZVXSIWKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-21(19,20)13-16(6-7-16)15-4-2-14(3-5-15)12-18-10-8-17-9-11-18/h2-5,17H,6-13H2,1H3.
What are the key properties of 1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine?
1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine has a molecular weight of 308.45 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]methyl]piperazine is sourced from PubChem (CID 117111656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).