N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide

C12H18N2O3S — CID 106067237

IUPACN-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NC1COc2ccccc21
InChIInChI=1S/C12H18N2O3S/c1-13-7-4-8-18(15,16)14-11-9-17-12-6-3-2-5-10(11)12/h2-3,5-6,11,13-14H,4,7-9H2,1H3
InChIKeyORLQCKAJLJZCHU-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.65
Rot. Bonds6

About N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide

N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide (PubChem CID 106067237) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide
PubChem CID106067237
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NC1COc2ccccc21
InChIInChI=1S/C12H18N2O3S/c1-13-7-4-8-18(15,16)14-11-9-17-12-6-3-2-5-10(11)12/h2-3,5-6,11,13-14H,4,7-9H2,1H3
InChIKeyORLQCKAJLJZCHU-UHFFFAOYSA-N
XLogP0.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1-benzofuran-3-yl)ethanesulfonamide
CID 62065932
3-(dimethylsulfamoylamino)-2,3-dihydro-1-benzofuran
CID 110751655
N-(2,3-dihydro-1-benzofuran-3-yl)propane-2-sulfonamide
CID 62066112
(3S)-3-[[cyclohexyl(methyl)sulfamoyl]amino]-2,3-dihydro-1-benzofuran
CID 95592046
3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide
CID 104524113
2-chloro-N-(2,3-dihydro-1-benzofuran-3-yl)benzenesulfonamide
CID 110751703
2-bromo-N-(2,3-dihydro-1-benzofuran-3-yl)-4-methylbenzenesulfonamide
CID 62066677
N-(2-fluoroethyl)-2,3-dihydro-1-benzofuran-3-amine
CID 80694200
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)methanesulfonamide
CID 110751798
N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378721
N-(4-methoxybutyl)-2,3-dihydro-1-benzofuran-3-amine
CID 115709754
N-(3,4-dihydro-2H-chromen-3-yl)propane-1-sulfonamide
CID 53006074

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide (CID 106067237) is N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide is CNCCCS(=O)(=O)NC1COc2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide?
The InChIKey is ORLQCKAJLJZCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-13-7-4-8-18(15,16)14-11-9-17-12-6-3-2-5-10(11)12/h2-3,5-6,11,13-14H,4,7-9H2,1H3.
What are the key properties of N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide?
N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide has a molecular weight of 270.35 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide is sourced from PubChem (CID 106067237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).