[4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine

C15H31N3O2S — CID 65088134

IUPAC[4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine
SMILESCCC1CCCC(CN)(N2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C15H31N3O2S/c1-3-14-5-4-7-15(13-16,8-6-14)17-9-11-18(12-10-17)21(2,19)20/h14H,3-13,16H2,1-2H3
InChIKeyMCOKTLUNXOIHQN-UHFFFAOYSA-N
MW317.50 g/mol
LogP1.25
Rot. Bonds4

About [4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine

[4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine (PubChem CID 65088134) has the molecular formula C15H31N3O2S and a molecular weight of 317.50 g/mol. Its IUPAC name is [4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine.

Molecular Properties

Compound Name[4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine
PubChem CID65088134
Molecular FormulaC15H31N3O2S
Molecular Weight317.50 g/mol
Exact Mass317.21
IUPAC Name[4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine
SMILESCCC1CCCC(CN)(N2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C15H31N3O2S/c1-3-14-5-4-7-15(13-16,8-6-14)17-9-11-18(12-10-17)21(2,19)20/h14H,3-13,16H2,1-2H3
InChIKeyMCOKTLUNXOIHQN-UHFFFAOYSA-N
XLogP1.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylsulfonylpiperazin-1-yl)cyclopropyl]methanamine
CID 106661212
[1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cyclohexyl]methanamine
CID 58561919
1-[1-(aminomethyl)-4-ethylcycloheptyl]-N,N-dimethylpyrrolidin-3-amine
CID 65088382
[4-(4-methylsulfonylpiperazin-1-yl)-1-propan-2-ylpiperidin-4-yl]methanamine
CID 62993592
[4-ethyl-1-(4-ethyl-4-methylpiperidin-1-yl)cyclohexyl]methanamine
CID 63465619
[1-(2,4-dimethylpiperidin-1-yl)-4-ethylcycloheptyl]methanamine
CID 65088627
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylcycloheptyl]methanamine
CID 65087911
[3-(4-methylsulfonylpiperazin-1-yl)thiolan-3-yl]methanamine
CID 62993774
[4-ethyl-1-(2-ethylpiperidin-1-yl)cycloheptyl]methanamine
CID 65088511
[3-(4-methylsulfonylpiperazin-1-yl)oxolan-3-yl]methanamine
CID 63335341
[1-(3-ethylpiperidin-1-yl)cyclooctyl]methanamine
CID 43584374
[3-(4-ethylpiperidin-1-yl)thian-3-yl]methanamine
CID 62872027

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine?
The IUPAC name of [4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine (CID 65088134) is [4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine.
What is the SMILES notation for [4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine?
The canonical SMILES for [4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine is CCC1CCCC(CN)(N2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of [4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine?
The InChIKey is MCOKTLUNXOIHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2S/c1-3-14-5-4-7-15(13-16,8-6-14)17-9-11-18(12-10-17)21(2,19)20/h14H,3-13,16H2,1-2H3.
What are the key properties of [4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine?
[4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine has a molecular weight of 317.50 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-1-(4-methylsulfonylpiperazin-1-yl)cycloheptyl]methanamine is sourced from PubChem (CID 65088134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).