[1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine

C16H31N3O2S — CID 58561904

IUPAC[1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine
SMILESNCC1(N2CCN(S(=O)(=O)CC3CC3)CC2)CCCCCC1
InChIInChI=1S/C16H31N3O2S/c17-14-16(7-3-1-2-4-8-16)18-9-11-19(12-10-18)22(20,21)13-15-5-6-15/h15H,1-14,17H2
InChIKeyQCUCBJUWGSQTBP-UHFFFAOYSA-N
MW329.51 g/mol
LogP1.40
Rot. Bonds5

About [1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine

[1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine (PubChem CID 58561904) has the molecular formula C16H31N3O2S and a molecular weight of 329.51 g/mol. Its IUPAC name is [1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine.

Molecular Properties

Compound Name[1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine
PubChem CID58561904
Molecular FormulaC16H31N3O2S
Molecular Weight329.51 g/mol
Exact Mass329.21
IUPAC Name[1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine
SMILESNCC1(N2CCN(S(=O)(=O)CC3CC3)CC2)CCCCCC1
InChIInChI=1S/C16H31N3O2S/c17-14-16(7-3-1-2-4-8-16)18-9-11-19(12-10-18)22(20,21)13-15-5-6-15/h15H,1-14,17H2
InChIKeyQCUCBJUWGSQTBP-UHFFFAOYSA-N
XLogP1.40
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine?
The IUPAC name of [1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine (CID 58561904) is [1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine.
What is the SMILES notation for [1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine?
The canonical SMILES for [1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine is NCC1(N2CCN(S(=O)(=O)CC3CC3)CC2)CCCCCC1.
What is the InChIKey of [1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine?
The InChIKey is QCUCBJUWGSQTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2S/c17-14-16(7-3-1-2-4-8-16)18-9-11-19(12-10-18)22(20,21)13-15-5-6-15/h15H,1-14,17H2.
What are the key properties of [1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine?
[1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine has a molecular weight of 329.51 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cycloheptyl]methanamine is sourced from PubChem (CID 58561904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).