1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid

C27H28N2O5S — CID 90418968

IUPAC1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc2)c(C)c1
InChIInChI=1S/C27H28N2O5S/c1-19-8-13-24(20(2)18-19)35(33,34)28-23-11-9-21(10-12-23)25(30)29-16-14-27(15-17-29,26(31)32)22-6-4-3-5-7-22/h3-13,18,28H,14-17H2,1-2H3,(H,31,32)
InChIKeyBZRUBHORKOYISO-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.36
Rot. Bonds6

About 1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid

1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 90418968) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID90418968
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc2)c(C)c1
InChIInChI=1S/C27H28N2O5S/c1-19-8-13-24(20(2)18-19)35(33,34)28-23-11-9-21(10-12-23)25(30)29-16-14-27(15-17-29,26(31)32)22-6-4-3-5-7-22/h3-13,18,28H,14-17H2,1-2H3,(H,31,32)
InChIKeyBZRUBHORKOYISO-UHFFFAOYSA-N
XLogP4.36
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 7908023
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 134014781
1-[4-(4-acetylphenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68513246
2-methyl-N-phenyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 3330088
4-phenyl-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxylic acid
CID 45433205
1-(4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 22240655
N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 9336358
1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide
CID 50822134
ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
CID 27555483
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 126414305

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid (CID 90418968) is 1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc2)c(C)c1.
What is the InChIKey of 1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is BZRUBHORKOYISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-19-8-13-24(20(2)18-19)35(33,34)28-23-11-9-21(10-12-23)25(30)29-16-14-27(15-17-29,26(31)32)22-6-4-3-5-7-22/h3-13,18,28H,14-17H2,1-2H3,(H,31,32).
What are the key properties of 1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid?
1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 492.60 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 90418968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).