3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide

C13H20N2O3S — CID 104524113

IUPAC3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide
SMILESCC1COc2ccccc2C1NCCCS(N)(=O)=O
InChIInChI=1S/C13H20N2O3S/c1-10-9-18-12-6-3-2-5-11(12)13(10)15-7-4-8-19(14,16)17/h2-3,5-6,10,13,15H,4,7-9H2,1H3,(H2,14,16,17)
InChIKeyBEZCXOVJHUZQMW-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.02
Rot. Bonds5

About 3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide

3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide (PubChem CID 104524113) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide
PubChem CID104524113
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide
SMILESCC1COc2ccccc2C1NCCCS(N)(=O)=O
InChIInChI=1S/C13H20N2O3S/c1-10-9-18-12-6-3-2-5-11(12)13(10)15-7-4-8-19(14,16)17/h2-3,5-6,10,13,15H,4,7-9H2,1H3,(H2,14,16,17)
InChIKeyBEZCXOVJHUZQMW-UHFFFAOYSA-N
XLogP1.02
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.02
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

3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine
CID 104524410
N-[2-methyl-1-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propan-2-yl]methanesulfonamide
CID 104524176
4-[2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]ethyl]phenol
CID 104524065
N-butan-2-yl-3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanamide
CID 104524045
N-[2-(3-fluorophenyl)ethyl]-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104523924
4-[[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]methyl]cyclohexan-1-ol
CID 106125894
N-cyclopropyl-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetamide
CID 104523927
3,3-dimethyl-4-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol
CID 106143445
N-(2,3-dihydro-1-benzofuran-3-yl)-3-(methylamino)propane-1-sulfonamide
CID 106067237
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine
CID 107758627
3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 106369720

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide?
The IUPAC name of 3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide (CID 104524113) is 3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide?
The canonical SMILES for 3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide is CC1COc2ccccc2C1NCCCS(N)(=O)=O.
What is the InChIKey of 3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide?
The InChIKey is BEZCXOVJHUZQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10-9-18-12-6-3-2-5-11(12)13(10)15-7-4-8-19(14,16)17/h2-3,5-6,10,13,15H,4,7-9H2,1H3,(H2,14,16,17).
What are the key properties of 3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide?
3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide has a molecular weight of 284.38 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide is sourced from PubChem (CID 104524113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).