3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine

C14H21N3O3S — CID 62993781

IUPAC3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESCS(=O)(=O)N1CCN(C2COc3ccccc3C2N)CC1
InChIInChI=1S/C14H21N3O3S/c1-21(18,19)17-8-6-16(7-9-17)12-10-20-13-5-3-2-4-11(13)14(12)15/h2-5,12,14H,6-10,15H2,1H3
InChIKeyUTQQRVLWMBGAQY-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.02
Rot. Bonds2

About 3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine

3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 62993781) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID62993781
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESCS(=O)(=O)N1CCN(C2COc3ccccc3C2N)CC1
InChIInChI=1S/C14H21N3O3S/c1-21(18,19)17-8-6-16(7-9-17)12-10-20-13-5-3-2-4-11(13)14(12)15/h2-5,12,14H,6-10,15H2,1H3
InChIKeyUTQQRVLWMBGAQY-UHFFFAOYSA-N
XLogP0.02
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine (CID 62993781) is 3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine is CS(=O)(=O)N1CCN(C2COc3ccccc3C2N)CC1.
What is the InChIKey of 3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is UTQQRVLWMBGAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-21(18,19)17-8-6-16(7-9-17)12-10-20-13-5-3-2-4-11(13)14(12)15/h2-5,12,14H,6-10,15H2,1H3.
What are the key properties of 3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine?
3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 311.41 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylpiperazin-1-yl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 62993781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).