N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine

C14H23NO4S2 — CID 115820906

IUPACN-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H23NO4S2/c1-4-15-14(9-6-10-20(2,16)17)12-7-5-8-13(11-12)21(3,18)19/h5,7-8,11,14-15H,4,6,9-10H2,1-3H3
InChIKeyWIZLTIYPVZPOKA-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.57
Rot. Bonds8

About N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine

N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine (PubChem CID 115820906) has the molecular formula C14H23NO4S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine
PubChem CID115820906
Molecular FormulaC14H23NO4S2
Molecular Weight333.48 g/mol
Exact Mass333.11
IUPAC NameN-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H23NO4S2/c1-4-15-14(9-6-10-20(2,16)17)12-7-5-8-13(11-12)21(3,18)19/h5,7-8,11,14-15H,4,6,9-10H2,1-3H3
InChIKeyWIZLTIYPVZPOKA-UHFFFAOYSA-N
XLogP1.57
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-methyl-1-(3-methylsulfonylphenyl)pentan-1-amine
CID 115834610
N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine
CID 105034083
1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 63192449
N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 115782739
N-ethyl-4-methylsulfonyl-1-naphthalen-2-ylbutan-1-amine
CID 63192640
N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)pentan-1-amine
CID 115846387
1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820292
N-ethyl-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-amine
CID 102923316
[5,5,5-trifluoro-1-(3-methylsulfonylphenyl)pentyl]hydrazine
CID 105328847
N,N-diethyl-3-[1-(ethylamino)propyl]benzenesulfonamide
CID 60873037
1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820342
[4,4-dimethyl-1-(3-methylsulfonylphenyl)pentyl]hydrazine
CID 105299901

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine?
The IUPAC name of N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine (CID 115820906) is N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine.
What is the SMILES notation for N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine?
The canonical SMILES for N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine is CCNC(CCCS(C)(=O)=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine?
The InChIKey is WIZLTIYPVZPOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S2/c1-4-15-14(9-6-10-20(2,16)17)12-7-5-8-13(11-12)21(3,18)19/h5,7-8,11,14-15H,4,6,9-10H2,1-3H3.
What are the key properties of N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine?
N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine has a molecular weight of 333.48 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine is sourced from PubChem (CID 115820906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).