[4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate

C24H28N2O5S — CID 47087994

IUPAC[4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCCC(C(=O)NC4CC4)C3)cc2)c1
InChIInChI=1S/C24H28N2O5S/c1-16-5-6-17(2)22(14-16)32(29,30)31-21-11-7-18(8-12-21)24(28)26-13-3-4-19(15-26)23(27)25-20-9-10-20/h5-8,11-12,14,19-20H,3-4,9-10,13,15H2,1-2H3,(H,25,27)
InChIKeyFYGQVNKFEBEPNY-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.20
Rot. Bonds6

About [4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate

[4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 47087994) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is [4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID47087994
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name[4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCCC(C(=O)NC4CC4)C3)cc2)c1
InChIInChI=1S/C24H28N2O5S/c1-16-5-6-17(2)22(14-16)32(29,30)31-21-11-7-18(8-12-21)24(28)26-13-3-4-19(15-26)23(27)25-20-9-10-20/h5-8,11-12,14,19-20H,3-4,9-10,13,15H2,1-2H3,(H,25,27)
InChIKeyFYGQVNKFEBEPNY-UHFFFAOYSA-N
XLogP3.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate
CID 31098019
tert-butyl (3S)-3-[[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 129377148
tert-butyl (3R)-3-[[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 51961600
N-cycloheptyl-1-[4-[(4-methylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 46384573
N-cyclohexyl-1-(3-methylbenzoyl)piperidine-3-carboxamide
CID 50803988
N-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide
CID 108559576
(3R)-N-cyclooctyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082784
N-cyclopentyl-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 50830202
[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55776473
1-(4-methylbenzoyl)-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 46422462
(3R)-N-cyclopentyl-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 25392682
N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 51071660

Frequently Asked Questions

What is the IUPAC name of [4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 47087994) is [4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCCC(C(=O)NC4CC4)C3)cc2)c1.
What is the InChIKey of [4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is FYGQVNKFEBEPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-16-5-6-17(2)22(14-16)32(29,30)31-21-11-7-18(8-12-21)24(28)26-13-3-4-19(15-26)23(27)25-20-9-10-20/h5-8,11-12,14,19-20H,3-4,9-10,13,15H2,1-2H3,(H,25,27).
What are the key properties of [4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate?
[4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 456.56 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 47087994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).