2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol

C14H22N2O4S — CID 82012319

IUPAC2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol
SMILESCc1ccc(S(=O)(=O)N2CCC(OCCO)CC2)cc1N
InChIInChI=1S/C14H22N2O4S/c1-11-2-3-13(10-14(11)15)21(18,19)16-6-4-12(5-7-16)20-9-8-17/h2-3,10,12,17H,4-9,15H2,1H3
InChIKeyLXEHESLPVXVRDP-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.74
Rot. Bonds5

About 2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol

2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol (PubChem CID 82012319) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol
PubChem CID82012319
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol
SMILESCc1ccc(S(=O)(=O)N2CCC(OCCO)CC2)cc1N
InChIInChI=1S/C14H22N2O4S/c1-11-2-3-13(10-14(11)15)21(18,19)16-6-4-12(5-7-16)20-9-8-17/h2-3,10,12,17H,4-9,15H2,1H3
InChIKeyLXEHESLPVXVRDP-UHFFFAOYSA-N
XLogP0.74
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82846393
2-[1-[3-(aminomethyl)phenyl]sulfonylpiperidin-4-yl]oxyethanol
CID 82012695
1-(3-amino-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918017
2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012317
3-amino-N-(2-cyclopentyloxyethyl)-4-methylbenzenesulfonamide
CID 63824236
2-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 54977271
1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine
CID 47350781
2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 43584968
4-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61219591
2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 115328758
2-[1-(3-amino-1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012417
(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine
CID 129357025

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol?
The IUPAC name of 2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol (CID 82012319) is 2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol?
The canonical SMILES for 2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol is Cc1ccc(S(=O)(=O)N2CCC(OCCO)CC2)cc1N.
What is the InChIKey of 2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol?
The InChIKey is LXEHESLPVXVRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-11-2-3-13(10-14(11)15)21(18,19)16-6-4-12(5-7-16)20-9-8-17/h2-3,10,12,17H,4-9,15H2,1H3.
What are the key properties of 2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol?
2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol has a molecular weight of 314.41 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol is sourced from PubChem (CID 82012319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).