N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine

C16H25NO3S — CID 107758627

IUPACN-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine
SMILESCCCCCS(=O)(=O)C1COc2ccccc2C1NCC
InChIInChI=1S/C16H25NO3S/c1-3-5-8-11-21(18,19)15-12-20-14-10-7-6-9-13(14)16(15)17-4-2/h6-7,9-10,15-17H,3-5,8,11-12H2,1-2H3
InChIKeyZCKPAQQOIAOZRJ-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.70
Rot. Bonds7

About N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine

N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine (PubChem CID 107758627) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound NameN-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine
PubChem CID107758627
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine
SMILESCCCCCS(=O)(=O)C1COc2ccccc2C1NCC
InChIInChI=1S/C16H25NO3S/c1-3-5-8-11-21(18,19)15-12-20-14-10-7-6-9-13(14)16(15)17-4-2/h6-7,9-10,15-17H,3-5,8,11-12H2,1-2H3
InChIKeyZCKPAQQOIAOZRJ-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-methyl-2-propylsulfonyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115420263
N-methyl-2-pentylsulfonyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 107758491
3-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propane-1-sulfonamide
CID 104524113
methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate
CID 64615419
N-ethyl-3-(3-methylbutan-2-ylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
CID 107763378
N-ethyl-3-prop-2-enylsulfanyl-3,4-dihydro-2H-chromen-4-amine
CID 114272351
(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene
CID 69084900
N-(2,3-dihydro-1-benzofuran-3-yl)ethanesulfonamide
CID 62065932
N-ethyl-3-(2-methylpentoxy)-3,4-dihydro-2H-chromen-4-amine
CID 103283499
3-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]butan-2-ol
CID 107772473
N-ethyl-2-ethylsulfonyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64646782
3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 13446124

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine (CID 107758627) is N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine is CCCCCS(=O)(=O)C1COc2ccccc2C1NCC.
What is the InChIKey of N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is ZCKPAQQOIAOZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-5-8-11-21(18,19)15-12-20-14-10-7-6-9-13(14)16(15)17-4-2/h6-7,9-10,15-17H,3-5,8,11-12H2,1-2H3.
What are the key properties of N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine?
N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 311.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 107758627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).