1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid

C15H21ClN2O5S — CID 168639353

IUPAC1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1cccc(NCC(O)CCl)c1
InChIInChI=1S/C15H21ClN2O5S/c16-9-12(19)10-17-11-4-3-5-13(8-11)24(22,23)18-7-2-1-6-14(18)15(20)21/h3-5,8,12,14,17,19H,1-2,6-7,9-10H2,(H,20,21)
InChIKeyNAXKUABLQTZELP-UHFFFAOYSA-N
MW376.86 g/mol
LogP1.33
Rot. Bonds7

About 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid

1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid (PubChem CID 168639353) has the molecular formula C15H21ClN2O5S and a molecular weight of 376.86 g/mol. Its IUPAC name is 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid
PubChem CID168639353
Molecular FormulaC15H21ClN2O5S
Molecular Weight376.86 g/mol
Exact Mass376.09
IUPAC Name1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1cccc(NCC(O)CCl)c1
InChIInChI=1S/C15H21ClN2O5S/c16-9-12(19)10-17-11-4-3-5-13(8-11)24(22,23)18-7-2-1-6-14(18)15(20)21/h3-5,8,12,14,17,19H,1-2,6-7,9-10H2,(H,20,21)
InChIKeyNAXKUABLQTZELP-UHFFFAOYSA-N
XLogP1.33
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol
CID 168638629
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
CID 120728800
(2R)-1-(3-sulfamoylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78920787
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
1-[3-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 120782397
[3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium
CID 7063075
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607
1-pyridin-3-ylsulfonylpiperidine-2-carboxylic acid
CID 24708710

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid (CID 168639353) is 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid is O=C(O)C1CCCCN1S(=O)(=O)c1cccc(NCC(O)CCl)c1.
What is the InChIKey of 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid?
The InChIKey is NAXKUABLQTZELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O5S/c16-9-12(19)10-17-11-4-3-5-13(8-11)24(22,23)18-7-2-1-6-14(18)15(20)21/h3-5,8,12,14,17,19H,1-2,6-7,9-10H2,(H,20,21).
What are the key properties of 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid?
1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid has a molecular weight of 376.86 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 168639353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).