ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate

C27H32N4O6S — CID 42908677

IUPACethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)CC1
InChIInChI=1S/C27H32N4O6S/c1-5-37-27(34)20-14-16-30(17-15-20)25(32)21-10-9-13-23(18-21)38(35,36)29(4)24-19(2)28(3)31(26(24)33)22-11-7-6-8-12-22/h6-13,18,20H,5,14-17H2,1-4H3
InChIKeyQSHBEOCTWZYKSA-UHFFFAOYSA-N
MW540.64 g/mol
LogP2.72
Rot. Bonds7

About ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate (PubChem CID 42908677) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate
PubChem CID42908677
Molecular FormulaC27H32N4O6S
Molecular Weight540.64 g/mol
Exact Mass540.20
IUPAC Nameethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)CC1
InChIInChI=1S/C27H32N4O6S/c1-5-37-27(34)20-14-16-30(17-15-20)25(32)21-10-9-13-23(18-21)38(35,36)29(4)24-19(2)28(3)31(26(24)33)22-11-7-6-8-12-22/h6-13,18,20H,5,14-17H2,1-4H3
InChIKeyQSHBEOCTWZYKSA-UHFFFAOYSA-N
XLogP2.72
TPSA110.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2335903
ethyl 1-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperidine-4-carboxylate
CID 23761964
ethyl 1-(3-pyrrol-1-ylbenzoyl)piperidine-4-carboxylate
CID 35512692
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide
CID 42908761
3-(4-benzoylpiperidine-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 18143310
2-chloro-N-(cyclopropylmethyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 30752508
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 78785930
ethyl 1-[3-(diethylsulfamoyl)benzoyl]piperidine-3-carboxylate
CID 46684274
propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 24530638
(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide
CID 2116996
ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 166353200

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate (CID 42908677) is ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)CC1.
What is the InChIKey of ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is QSHBEOCTWZYKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-5-37-27(34)20-14-16-30(17-15-20)25(32)21-10-9-13-23(18-21)38(35,36)29(4)24-19(2)28(3)31(26(24)33)22-11-7-6-8-12-22/h6-13,18,20H,5,14-17H2,1-4H3.
What are the key properties of ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42908677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).