N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride

C13H22ClNO3S — CID 3050835

IUPACN-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride
SMILESCCCCNCCS(=O)(=O)c1ccc(OC)cc1.Cl
InChIInChI=1S/C13H21NO3S.ClH/c1-3-4-9-14-10-11-18(15,16)13-7-5-12(17-2)6-8-13;/h5-8,14H,3-4,9-11H2,1-2H3;1H
InChIKeyAFRHMZURUQJJTH-UHFFFAOYSA-N
MW307.84 g/mol
LogP2.28
Rot. Bonds8

About N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride

N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride (PubChem CID 3050835) has the molecular formula C13H22ClNO3S and a molecular weight of 307.84 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride
PubChem CID3050835
Molecular FormulaC13H22ClNO3S
Molecular Weight307.84 g/mol
Exact Mass307.10
IUPAC NameN-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride
SMILESCCCCNCCS(=O)(=O)c1ccc(OC)cc1.Cl
InChIInChI=1S/C13H21NO3S.ClH/c1-3-4-9-14-10-11-18(15,16)13-7-5-12(17-2)6-8-13;/h5-8,14H,3-4,9-11H2,1-2H3;1H
InChIKeyAFRHMZURUQJJTH-UHFFFAOYSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.84
LogP ≤ 52.28
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

1-((4-Methoxyphenyl)sulfonyl)piperazine
CID 797560
4-(4-Methoxy-benzenesulfonyl)-thiomorpholine
CID 747732
N-butyl-4-methoxybenzenesulfonamide
CID 2447451
4-methoxy-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide
CID 2059861
N-[3-(diethylamino)propyl]-4-methoxybenzenesulfonamide
CID 2165059
4-ethoxy-N-[2-(phenylthio)ethyl]benzenesulfonamide
CID 2197793
N-[2-(tert-butylthio)ethyl]-4-methoxybenzenesulfonamide
CID 2271711
N-[2-(3-methoxyphenyl)sulfanylpropyl]acetamide
CID 46935149
N-[(2R)-2-(3-methoxyphenyl)sulfanylpropyl]acetamide
CID 49865205
N-[(2S)-2-(3-methoxyphenyl)sulfanylpropyl]acetamide
CID 49865206
N-[2-(3-methoxyphenyl)sulfanylpropyl]butanamide
CID 49865322
N-[(2R)-2-(3-methoxyphenyl)sulfanylpropyl]butanamide
CID 49865323

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride (CID 3050835) is N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride is CCCCNCCS(=O)(=O)c1ccc(OC)cc1.Cl.
What is the InChIKey of N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride?
The InChIKey is AFRHMZURUQJJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S.ClH/c1-3-4-9-14-10-11-18(15,16)13-7-5-12(17-2)6-8-13;/h5-8,14H,3-4,9-11H2,1-2H3;1H.
What are the key properties of N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride?
N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride has a molecular weight of 307.84 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 3050835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).