(2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate

C19H22N2O4S — CID 2812557

IUPAC(2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C19H22N2O4S/c1-15(22)20-16-9-11-17(12-10-16)26(23,24)25-19-8-4-3-7-18(19)21-13-5-2-6-14-21/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,20,22)
InChIKeyYKTZHRNETIQRCP-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.40
Rot. Bonds5

About (2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate

(2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate (PubChem CID 2812557) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name(2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate
PubChem CID2812557
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C19H22N2O4S/c1-15(22)20-16-9-11-17(12-10-16)26(23,24)25-19-8-4-3-7-18(19)21-13-5-2-6-14-21/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,20,22)
InChIKeyYKTZHRNETIQRCP-UHFFFAOYSA-N
XLogP3.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N4-Acetyl-N1-(2-methoxyphenyl)sulfanilamide
CID 668310
4-(1-Piperidinylcarbothioyl)phenyl 4-(acetylamino)benzenesulfonate
CID 1796844
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-(2-methoxyanilino)ethanone
CID 2494882
N-[4-({4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}sulfonyl)phenyl]acetamide
CID 2912816
N-[4-[(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]acetamide
CID 4833255
[(2-Hydroxy-phenyl)-(2-{(2-hydroxy-phenyl)-[(4-sulfamoyl-phenylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 11071324
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 16329177
(2-Acetamidophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 37594569
(3-Fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate
CID 53364108
(4-Fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate
CID 53364179
2-Piperidinophenyl benzenesulfonate
CID 2812556
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 3985140

Frequently Asked Questions

What is the IUPAC name of (2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate?
The IUPAC name of (2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate (CID 2812557) is (2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate.
What is the SMILES notation for (2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate?
The canonical SMILES for (2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2CCCCC2)cc1.
What is the InChIKey of (2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate?
The InChIKey is YKTZHRNETIQRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-15(22)20-16-9-11-17(12-10-16)26(23,24)25-19-8-4-3-7-18(19)21-13-5-2-6-14-21/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,20,22).
What are the key properties of (2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate?
(2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate has a molecular weight of 374.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-piperidin-1-ylphenyl) 4-acetamidobenzenesulfonate is sourced from PubChem (CID 2812557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).