6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine

C12H16BrNO3S — CID 54932496

IUPAC6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCS(=O)(=O)CCNC1CCOc2ccc(Br)cc21
InChIInChI=1S/C12H16BrNO3S/c1-18(15,16)7-5-14-11-4-6-17-12-3-2-9(13)8-10(11)12/h2-3,8,11,14H,4-7H2,1H3
InChIKeyAOCRSPJIYIPEIL-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.91
Rot. Bonds4

About 6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine

6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 54932496) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID54932496
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCS(=O)(=O)CCNC1CCOc2ccc(Br)cc21
InChIInChI=1S/C12H16BrNO3S/c1-18(15,16)7-5-14-11-4-6-17-12-3-2-9(13)8-10(11)12/h2-3,8,11,14H,4-7H2,1H3
InChIKeyAOCRSPJIYIPEIL-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43512617
6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine
CID 115890026
3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-N,N-dimethylpropanamide
CID 54935296
6-bromo-N-(2-cyclohexylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 63450747
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103787725
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844836
6-bromo-N-prop-2-enyl-3,4-dihydro-2H-chromen-4-amine
CID 43755416
6-bromo-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-4-amine
CID 115405791
6-bromo-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43769329
2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-N-(2-methylpropyl)acetamide
CID 115920100
N-benzyl-6-bromo-3,4-dihydro-2H-chromen-4-amine
CID 43757033
(2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94488724

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine (CID 54932496) is 6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine is CS(=O)(=O)CCNC1CCOc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is AOCRSPJIYIPEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-18(15,16)7-5-14-11-4-6-17-12-3-2-9(13)8-10(11)12/h2-3,8,11,14H,4-7H2,1H3.
What are the key properties of 6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine?
6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 334.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 54932496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).