N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine

C16H25NO3S — CID 104754220

IUPACN-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)(=O)c1cccc(C)c1)C1CCOC1
InChIInChI=1S/C16H25NO3S/c1-3-8-17-16(14-7-9-20-11-14)12-21(18,19)15-6-4-5-13(2)10-15/h4-6,10,14,16-17H,3,7-9,11-12H2,1-2H3
InChIKeyFFGVFLJEMIZKFW-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.17
Rot. Bonds7

About N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine

N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine (PubChem CID 104754220) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine
PubChem CID104754220
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)(=O)c1cccc(C)c1)C1CCOC1
InChIInChI=1S/C16H25NO3S/c1-3-8-17-16(14-7-9-20-11-14)12-21(18,19)15-6-4-5-13(2)10-15/h4-6,10,14,16-17H,3,7-9,11-12H2,1-2H3
InChIKeyFFGVFLJEMIZKFW-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-(3-methoxyphenyl)sulfonyl-1-(oxolan-3-yl)ethanamine
CID 104753895
2-(3-chlorophenyl)sulfonyl-N-methyl-1-(oxolan-3-yl)ethanamine
CID 104754168
2-(2,6-dichlorophenyl)sulfonyl-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 104754077
N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 104755255
1-cyclopropyl-2-(3-methylphenyl)sulfonylethanol
CID 106585298
N-[2-(4-ethylphenyl)-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 65330199
N-[2-(2-fluoro-3-methylphenoxy)-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 107657188
N-[1-cyclopropyl-2-(4-propan-2-ylphenyl)sulfonylethyl]propan-1-amine
CID 64639395
2-(3-methylanilino)-2-(oxolan-3-yl)ethanol
CID 61047784
N-[1-(oxan-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 65331659
1-[2-(oxolan-3-yl)-2-(propylamino)ethyl]pyridin-4-one
CID 104747569
2-(3-methoxyphenyl)sulfonyl-1-(oxolan-3-yl)ethanamine
CID 104753897

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine (CID 104754220) is N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine is CCCNC(CS(=O)(=O)c1cccc(C)c1)C1CCOC1.
What is the InChIKey of N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine?
The InChIKey is FFGVFLJEMIZKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-8-17-16(14-7-9-20-11-14)12-21(18,19)15-6-4-5-13(2)10-15/h4-6,10,14,16-17H,3,7-9,11-12H2,1-2H3.
What are the key properties of N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine?
N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine has a molecular weight of 311.45 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 104754220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).