5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine

C18H23NO3S — CID 57046535

IUPAC5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine
SMILESCC(CCCCN)Oc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23NO3S/c1-15(9-7-8-14-19)22-17-12-5-6-13-18(17)23(20,21)16-10-3-2-4-11-16/h2-6,10-13,15H,7-9,14,19H2,1H3
InChIKeyUKTRISMVZCRDEB-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.42
Rot. Bonds8

About 5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine

5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine (PubChem CID 57046535) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine.

Molecular Properties

Compound Name5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine
PubChem CID57046535
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine
SMILESCC(CCCCN)Oc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23NO3S/c1-15(9-7-8-14-19)22-17-12-5-6-13-18(17)23(20,21)16-10-3-2-4-11-16/h2-6,10-13,15H,7-9,14,19H2,1H3
InChIKeyUKTRISMVZCRDEB-UHFFFAOYSA-N
XLogP3.42
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.42
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

4-(2-methoxyphenoxy)pentan-1-amine
CID 62460101
2-pentan-2-yloxybenzenesulfonyl chloride
CID 86197607
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
4-(2-prop-1-enylphenoxy)pentan-1-amine
CID 76943605
2,4-bis(benzenesulfonyl)-1-propan-2-yloxybenzene
CID 19349290
1,6-diaminohexyl benzenesulfonate
CID 174863758
1,2-bis(benzenesulfonyl)benzene
CID 19980733
1-fluoro-2-[(2R)-heptan-2-yl]oxybenzene
CID 14766294
N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 57136840
2-(3-aminopropoxy)-N-propan-2-ylbenzenesulfonamide
CID 62347850
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
3-(2,3-dimethoxyphenoxy)butan-1-amine
CID 112508081

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine?
The IUPAC name of 5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine (CID 57046535) is 5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine.
What is the SMILES notation for 5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine?
The canonical SMILES for 5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine is CC(CCCCN)Oc1ccccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine?
The InChIKey is UKTRISMVZCRDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-15(9-7-8-14-19)22-17-12-5-6-13-18(17)23(20,21)16-10-3-2-4-11-16/h2-6,10-13,15H,7-9,14,19H2,1H3.
What are the key properties of 5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine?
5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine has a molecular weight of 333.45 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine is sourced from PubChem (CID 57046535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).