N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine

C13H23NO2S — CID 143091925

IUPACN-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine
SMILESCCCCNCCS(=O)(=O)C1=CC=C(C)CC1
InChIInChI=1S/C13H23NO2S/c1-3-4-9-14-10-11-17(15,16)13-7-5-12(2)6-8-13/h5,7,14H,3-4,6,8-11H2,1-2H3
InChIKeyDDHYXWGYYQVGLD-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.41
Rot. Bonds7

About N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine

N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine (PubChem CID 143091925) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine
PubChem CID143091925
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC NameN-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine
SMILESCCCCNCCS(=O)(=O)C1=CC=C(C)CC1
InChIInChI=1S/C13H23NO2S/c1-3-4-9-14-10-11-17(15,16)13-7-5-12(2)6-8-13/h5,7,14H,3-4,6,8-11H2,1-2H3
InChIKeyDDHYXWGYYQVGLD-UHFFFAOYSA-N
XLogP2.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-Fluoro-3-methylcyclohexa-1,5-dien-1-yl)methylsulfonyl]piperidine
CID 164089809
(2R,4R)-4-(ethylamino)-2-methyl-1,1-dioxo-2,3,4,7-tetrahydrocyclopenta[b]thiopyran-6-sulfonamide
CID 146163298
N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine
CID 90734453
4-(Methylsulfonylmethyl)-1,2,3,6-tetrahydropyridine
CID 117125451
N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine
CID 126636715
N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine
CID 129171466
ethane;5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342092
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
CID 143342384
1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane
CID 143342445
4-[(Z)-but-1-enyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
CID 143342866
(2E)-4-methyl-N-(2-propylsulfonylethyl)penta-2,4-dien-2-amine
CID 144035238
2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen
CID 153396559

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine?
The IUPAC name of N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine (CID 143091925) is N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine.
What is the SMILES notation for N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine?
The canonical SMILES for N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine is CCCCNCCS(=O)(=O)C1=CC=C(C)CC1.
What is the InChIKey of N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine?
The InChIKey is DDHYXWGYYQVGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-3-4-9-14-10-11-17(15,16)13-7-5-12(2)6-8-13/h5,7,14H,3-4,6,8-11H2,1-2H3.
What are the key properties of N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine?
N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine has a molecular weight of 257.40 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine is sourced from PubChem (CID 143091925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).