1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid

C27H31BrN2O6S — CID 11399167

IUPAC1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(OCC#CCN3CCOCC3)cc2)CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C27H31BrN2O6S/c28-23-5-3-22(4-6-23)21-30-14-11-27(12-15-30,26(31)32)37(33,34)25-9-7-24(8-10-25)36-18-2-1-13-29-16-19-35-20-17-29/h3-10H,11-21H2,(H,31,32)
InChIKeyALLUYHHJTXWEBJ-UHFFFAOYSA-N
MW591.52 g/mol
LogP3.06
Rot. Bonds8

About 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid

1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 11399167) has the molecular formula C27H31BrN2O6S and a molecular weight of 591.52 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID11399167
Molecular FormulaC27H31BrN2O6S
Molecular Weight591.52 g/mol
Exact Mass590.11
IUPAC Name1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(OCC#CCN3CCOCC3)cc2)CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C27H31BrN2O6S/c28-23-5-3-22(4-6-23)21-30-14-11-27(12-15-30,26(31)32)37(33,34)25-9-7-24(8-10-25)36-18-2-1-13-29-16-19-35-20-17-29/h3-10H,11-21H2,(H,31,32)
InChIKeyALLUYHHJTXWEBJ-UHFFFAOYSA-N
XLogP3.06
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine
CID 68882366
1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
CID 11261471
amino 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 68885460
methyl 4-[[4-(4-but-2-ynoxyphenyl)sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]methyl]benzoate
CID 11214204
N-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(4-prop-2-ynoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 54140818
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
2-[4-(morpholin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
CID 46736007
4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 10994203
ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 10906839
1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 7131932
1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
CID 141025503
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
CID 11015396

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid (CID 11399167) is 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(OCC#CCN3CCOCC3)cc2)CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is ALLUYHHJTXWEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O6S/c28-23-5-3-22(4-6-23)21-30-14-11-27(12-15-30,26(31)32)37(33,34)25-9-7-24(8-10-25)36-18-2-1-13-29-16-19-35-20-17-29/h3-10H,11-21H2,(H,31,32).
What are the key properties of 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid?
1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 591.52 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 11399167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).