1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol

C13H16N2O3S — CID 79100079

IUPAC1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CNn2cccc2)cc1
InChIInChI=1S/C13H16N2O3S/c1-19(17,18)12-6-4-11(5-7-12)13(16)10-14-15-8-2-3-9-15/h2-9,13-14,16H,10H2,1H3
InChIKeyVPNICEPNALBBPZ-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.17
Rot. Bonds5

About 1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol

1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol (PubChem CID 79100079) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol
PubChem CID79100079
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CNn2cccc2)cc1
InChIInChI=1S/C13H16N2O3S/c1-19(17,18)12-6-4-11(5-7-12)13(16)10-14-15-8-2-3-9-15/h2-9,13-14,16H,10H2,1H3
InChIKeyVPNICEPNALBBPZ-UHFFFAOYSA-N
XLogP1.17
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)ethanol
CID 110896898
2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 65039226
2-chloro-2-hydroxy-N-[(2R)-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]acetamide
CID 134298683
2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 79779592
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
(1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol
CID 95340057
2-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 60900367
1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233
2-(cyclobutylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 62414957
2-(furan-2-ylmethylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 60901127
4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol
CID 66090470
2-(4-methylpentylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 60969570

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol?
The IUPAC name of 1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol (CID 79100079) is 1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol is CS(=O)(=O)c1ccc(C(O)CNn2cccc2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol?
The InChIKey is VPNICEPNALBBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-19(17,18)12-6-4-11(5-7-12)13(16)10-14-15-8-2-3-9-15/h2-9,13-14,16H,10H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol?
1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol has a molecular weight of 280.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol is sourced from PubChem (CID 79100079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).