3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine

C12H17NO3S — CID 116853275

IUPAC3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine
SMILESNCCCS(=O)(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C12H17NO3S/c13-6-2-8-17(14,15)11-4-5-12-10(9-11)3-1-7-16-12/h4-5,9H,1-3,6-8,13H2
InChIKeyBTFIAIXUZMZGDX-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.13
Rot. Bonds4

About 3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine

3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine (PubChem CID 116853275) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine
PubChem CID116853275
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine
SMILESNCCCS(=O)(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C12H17NO3S/c13-6-2-8-17(14,15)11-4-5-12-10(9-11)3-1-7-16-12/h4-5,9H,1-3,6-8,13H2
InChIKeyBTFIAIXUZMZGDX-UHFFFAOYSA-N
XLogP1.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-N-methylethanamine
CID 116853389
3,4-dihydro-2H-chromene-6-sulfonic acid
CID 22471808
N'-(3,4-dihydro-2H-chromen-6-ylmethyl)-N'-methylbutane-1,4-diamine
CID 115201324
3,4-dihydro-2H-chromene-6-sulfonyl chloride;ethane
CID 123201735
4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine
CID 28753441
N-(2-aminoethyl)-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 120895832
N'-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-diamine
CID 115201022
1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-4-ethylsulfonylpiperazine
CID 110819027
N-(2,4-difluorophenyl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 110705681
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 110705679
N-(2-aminoethyl)-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 62688441
[1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-methylpyrrolidin-3-yl]methanamine
CID 120778074

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine (CID 116853275) is 3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine is NCCCS(=O)(=O)c1ccc2c(c1)CCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine?
The InChIKey is BTFIAIXUZMZGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c13-6-2-8-17(14,15)11-4-5-12-10(9-11)3-1-7-16-12/h4-5,9H,1-3,6-8,13H2.
What are the key properties of 3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine?
3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine has a molecular weight of 255.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine is sourced from PubChem (CID 116853275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).