1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid

C22H25NO5S — CID 11590525

IUPAC1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CC2CC2)CC1
InChIInChI=1S/C22H25NO5S/c24-21(25)22(12-14-23(15-13-22)16-17-6-7-17)29(26,27)20-10-8-19(9-11-20)28-18-4-2-1-3-5-18/h1-5,8-11,17H,6-7,12-16H2,(H,24,25)
InChIKeyWMYRXTXUUBQAAV-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.58
Rot. Bonds7

About 1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid

1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 11590525) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID11590525
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CC2CC2)CC1
InChIInChI=1S/C22H25NO5S/c24-21(25)22(12-14-23(15-13-22)16-17-6-7-17)29(26,27)20-10-8-19(9-11-20)28-18-4-2-1-3-5-18/h1-5,8-11,17H,6-7,12-16H2,(H,24,25)
InChIKeyWMYRXTXUUBQAAV-UHFFFAOYSA-N
XLogP3.58
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
CID 11015396
4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 86690059
4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 11048042
4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
CID 11826871
1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone
CID 162254369
N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492
1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid
CID 46938619
N-hydroxy-1-methyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 11589972
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
CID 11733857
4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid
CID 70323062

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid (CID 11590525) is 1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CC2CC2)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is WMYRXTXUUBQAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c24-21(25)22(12-14-23(15-13-22)16-17-6-7-17)29(26,27)20-10-8-19(9-11-20)28-18-4-2-1-3-5-18/h1-5,8-11,17H,6-7,12-16H2,(H,24,25).
What are the key properties of 1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 415.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 11590525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).