3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline

C14H21N3O2S — CID 145076061

IUPAC3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline
SMILESCc1c(N)cccc1N1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C14H21N3O2S/c1-11-13(15)3-2-4-14(11)16-7-9-17(10-8-16)20(18,19)12-5-6-12/h2-4,12H,5-10,15H2,1H3
InChIKeyRJPBWHJIKMAVTQ-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.19
Rot. Bonds3

About 3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline

3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline (PubChem CID 145076061) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline.

Molecular Properties

Compound Name3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline
PubChem CID145076061
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline
SMILESCc1c(N)cccc1N1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C14H21N3O2S/c1-11-13(15)3-2-4-14(11)16-7-9-17(10-8-16)20(18,19)12-5-6-12/h2-4,12H,5-10,15H2,1H3
InChIKeyRJPBWHJIKMAVTQ-UHFFFAOYSA-N
XLogP1.19
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline?
The IUPAC name of 3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline (CID 145076061) is 3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline.
What is the SMILES notation for 3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline?
The canonical SMILES for 3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline is Cc1c(N)cccc1N1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline?
The InChIKey is RJPBWHJIKMAVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-11-13(15)3-2-4-14(11)16-7-9-17(10-8-16)20(18,19)12-5-6-12/h2-4,12H,5-10,15H2,1H3.
What are the key properties of 3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline?
3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline has a molecular weight of 295.41 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline is sourced from PubChem (CID 145076061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).