4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride

C21H22ClNO5S — CID 11719052

IUPAC4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
SMILESC#CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C21H21NO5S.ClH/c1-2-14-22-15-12-21(13-16-22,20(23)24)28(25,26)19-10-8-18(9-11-19)27-17-6-4-3-5-7-17;/h1,3-11H,12-16H2,(H,23,24);1H
InChIKeyBDLPLVIBBTZIED-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.23
Rot. Bonds6

About 4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride

4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride (PubChem CID 11719052) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is 4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
PubChem CID11719052
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Name4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
SMILESC#CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C21H21NO5S.ClH/c1-2-14-22-15-12-21(13-16-22,20(23)24)28(25,26)19-10-8-18(9-11-19)27-17-6-4-3-5-7-17;/h1,3-11H,12-16H2,(H,23,24);1H
InChIKeyBDLPLVIBBTZIED-UHFFFAOYSA-N
XLogP3.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492
4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid
CID 46938516
1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11590525
1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
CID 59966526
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
CID 22485255
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856
ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 46939656
4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 86690059
4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride
CID 131723836
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
CID 11015396
2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
CID 162254368
ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 11604680

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride (CID 11719052) is 4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride is C#CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1.Cl.
What is the InChIKey of 4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride?
The InChIKey is BDLPLVIBBTZIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S.ClH/c1-2-14-22-15-12-21(13-16-22,20(23)24)28(25,26)19-10-8-18(9-11-19)27-17-6-4-3-5-7-17;/h1,3-11H,12-16H2,(H,23,24);1H.
What are the key properties of 4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride?
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride has a molecular weight of 435.93 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 11719052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).