4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride

C17H22ClNO3S — CID 12660386

IUPAC4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C17H21NO3S.ClH/c1-18-13-7-8-14-21-16-11-5-6-12-17(16)22(19,20)15-9-3-2-4-10-15;/h2-6,9-12,18H,7-8,13-14H2,1H3;1H
InChIKeyPHOFEOJDWJXXAK-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.32
Rot. Bonds8

About 4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride

4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride (PubChem CID 12660386) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride
PubChem CID12660386
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC Name4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C17H21NO3S.ClH/c1-18-13-7-8-14-21-16-11-5-6-12-17(16)22(19,20)15-9-3-2-4-10-15;/h2-6,9-12,18H,7-8,13-14H2,1H3;1H
InChIKeyPHOFEOJDWJXXAK-UHFFFAOYSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.32
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-Butanamine, N,N-dimethyl-4-(2-(phenylthio)phenoxy)-, hydrochloride
CID 3046507
1-Butanamine, N-methyl-4-(2-(phenylthio)phenoxy)-, hydrochloride
CID 3046511
4-ethoxy-N-[2-(phenylthio)ethyl]benzenesulfonamide
CID 2197793
1-Propanamine, N-methyl-3-(2-(phenylthio)phenoxy)-, hydrochloride
CID 3046509
(3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 24895549
Ethylamine, 2-(4-methoxyphenylsulfonyl)-N-methyl-, hydrochloride
CID 49337
Sulfone, bis(p-((1-diethylamino)propoxy)phenyl)
CID 115482
Butylamine, N-(2-(4-methoxyphenylsulfonyl)ethyl)-, hydrochloride
CID 3050835
4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride
CID 12660384
2-(benzenesulfonyl)-2-methyl-N-(2-phenoxyethyl)propanamide
CID 155561831
(Z)-3-(2-(4-amino-2-fluorobut-2-enylsulfonyl)phenoxy)-N,N-dimethylbenzenesulfonamide
CID 146317704
(Z)-4-(2-((4-amino-2-fluorobut-2-en-1-yl)sulfonyl)phenoxy)-N,N-dimethylbenzenesulfonamide
CID 146317774

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride?
The IUPAC name of 4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride (CID 12660386) is 4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride is CNCCCCOc1ccccc1S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of 4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride?
The InChIKey is PHOFEOJDWJXXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S.ClH/c1-18-13-7-8-14-21-16-11-5-6-12-17(16)22(19,20)15-9-3-2-4-10-15;/h2-6,9-12,18H,7-8,13-14H2,1H3;1H.
What are the key properties of 4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride?
4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride has a molecular weight of 355.89 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 12660386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).