[2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C22H28N2O5S2 — CID 3341794

IUPAC[2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCCCCc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C22H28N2O5S2/c1-2-3-5-17-7-9-19(10-8-17)23-20(25)16-29-22(26)18-11-13-24(14-12-18)31(27,28)21-6-4-15-30-21/h4,6-10,15,18H,2-3,5,11-14,16H2,1H3,(H,23,25)
InChIKeyMJBRASXEEMJHFN-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.67
Rot. Bonds9

About [2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 3341794) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID3341794
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCCCCc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C22H28N2O5S2/c1-2-3-5-17-7-9-19(10-8-17)23-20(25)16-29-22(26)18-11-13-24(14-12-18)31(27,28)21-6-4-15-30-21/h4,6-10,15,18H,2-3,5,11-14,16H2,1H3,(H,23,25)
InChIKeyMJBRASXEEMJHFN-UHFFFAOYSA-N
XLogP3.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843761
[2-(2-methoxyethylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 8854085
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2435758
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2403600
[2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate
CID 55785196
[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 25383539
(4-propan-2-ylphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843819
2-(4-methylphenoxy)ethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843741
N-[4-(cyanomethyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 9259749
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2454020
N-(4-bromophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810583
N-(4-iodophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2388200

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 3341794) is [2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is CCCCc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is MJBRASXEEMJHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-2-3-5-17-7-9-19(10-8-17)23-20(25)16-29-22(26)18-11-13-24(14-12-18)31(27,28)21-6-4-15-30-21/h4,6-10,15,18H,2-3,5,11-14,16H2,1H3,(H,23,25).
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3341794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).