N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine

C14H23NO2S — CID 113230159

IUPACN-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H23NO2S/c1-13(2)7-6-10-15-11-12-18(16,17)14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3
InChIKeyAGHBEPJWAZQILG-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.49
Rot. Bonds8

About N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine

N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine (PubChem CID 113230159) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine
PubChem CID113230159
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H23NO2S/c1-13(2)7-6-10-15-11-12-18(16,17)14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3
InChIKeyAGHBEPJWAZQILG-UHFFFAOYSA-N
XLogP2.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromophenyl)sulfonylethyl]-4-methylpentan-1-amine
CID 102672211
N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine
CID 106512674
2-(benzenesulfonyl)-N-methylethanamine;hydrochloride
CID 155973548
N-[2-(benzenesulfonyl)ethyl]-2-methylpropanamide
CID 21034169
3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
CID 115563342
5-(benzenesulfonyl)-N-propylpentan-2-amine
CID 62916866
2-(2-methylpropylsulfanyl)ethylsulfonylbenzene
CID 13394546
N-(2-butylsulfonylethyl)-4-methylpentan-1-amine
CID 106512538
N-(4-aminopentyl)benzenesulfonamide
CID 106125730
3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea
CID 87038970
1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111065089
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971458

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine (CID 113230159) is N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine is CC(C)CCCNCCS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine?
The InChIKey is AGHBEPJWAZQILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-13(2)7-6-10-15-11-12-18(16,17)14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3.
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine?
N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine is sourced from PubChem (CID 113230159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).