ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate

C23H28N2O6S — CID 31098019

IUPACethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(OS(=O)(=O)c3cc(C)ccc3C)cc2)CC1
InChIInChI=1S/C23H28N2O6S/c1-4-30-23(27)25-13-11-19(12-14-25)24-22(26)18-7-9-20(10-8-18)31-32(28,29)21-15-16(2)5-6-17(21)3/h5-10,15,19H,4,11-14H2,1-3H3,(H,24,26)
InChIKeyKERAWIKMZRPGDY-UHFFFAOYSA-N
MW460.55 g/mol
LogP3.42
Rot. Bonds6

About ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate (PubChem CID 31098019) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate
PubChem CID31098019
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Nameethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(OS(=O)(=O)c3cc(C)ccc3C)cc2)CC1
InChIInChI=1S/C23H28N2O6S/c1-4-30-23(27)25-13-11-19(12-14-25)24-22(26)18-7-9-20(10-8-18)31-32(28,29)21-15-16(2)5-6-17(21)3/h5-10,15,19H,4,11-14H2,1-3H3,(H,24,26)
InChIKeyKERAWIKMZRPGDY-UHFFFAOYSA-N
XLogP3.42
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxylate
CID 31542192
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611649
[4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 47087994
ethyl 4-[(4-methoxy-3-methylsulfonylbenzoyl)amino]piperidine-1-carboxylate
CID 110413308
[4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 26641488
ethyl 4-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]piperidine-1-carboxylate
CID 31542255
ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 31843166
ethyl 4-[(4-ethoxy-3-methylbenzoyl)amino]piperidine-1-carboxylate
CID 110762169
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
ethyl 4-[3-(2,5-dimethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028829

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate (CID 31098019) is ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc(OS(=O)(=O)c3cc(C)ccc3C)cc2)CC1.
What is the InChIKey of ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate?
The InChIKey is KERAWIKMZRPGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-4-30-23(27)25-13-11-19(12-14-25)24-22(26)18-7-9-20(10-8-18)31-32(28,29)21-15-16(2)5-6-17(21)3/h5-10,15,19H,4,11-14H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate has a molecular weight of 460.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 31098019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).