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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Related Compounds

3-(3,4-dimethylpyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-amine
CID 79189276
3-(4,4-diethylpiperidin-1-yl)-3,4-dihydro-2H-chromen-4-amine
CID 63160368
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 43620329
3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-amine
CID 103532291
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3,4-dihydro-2H-chromen-4-amine
CID 102725956
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
3-propan-2-ylsulfonyl-3,4-dihydro-2H-chromen-4-amine
CID 64676596
N-(3,4-dihydro-2H-chromen-4-yl)-1-methylsulfonylpiperidin-4-amine
CID 43628795
1-[4-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperazin-1-yl]ethanone
CID 82186504
5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110872050
3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
CID 64612507
(3S,4R)-3-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 174973153

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).