ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate

C25H32N2O5S — CID 46612216

IUPACethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N2O5S/c1-3-32-25(29)22-11-13-23(14-12-22)33(30,31)27-17-15-21(16-18-27)24(28)26-19(2)9-10-20-7-5-4-6-8-20/h4-8,11-14,19,21H,3,9-10,15-18H2,1-2H3,(H,26,28)
InChIKeyCDKFXBLNGNEGMQ-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.40
Rot. Bonds9

About ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate

ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 46612216) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID46612216
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Nameethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N2O5S/c1-3-32-25(29)22-11-13-23(14-12-22)33(30,31)27-17-15-21(16-18-27)24(28)26-19(2)9-10-20-7-5-4-6-8-20/h4-8,11-14,19,21H,3,9-10,15-18H2,1-2H3,(H,26,28)
InChIKeyCDKFXBLNGNEGMQ-UHFFFAOYSA-N
XLogP3.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 46443403
N-[(2S)-4-phenylbutan-2-yl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26290785
N-(4-phenylbutan-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 42909030
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471
1-benzylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 29204152
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
1-(4-ethoxyphenyl)sulfonyl-N-pentan-2-ylpiperidine-4-carboxamide
CID 18082324
ethyl 4-[4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55609575
N-[(2S)-4-phenylbutan-2-yl]cyclopropanecarboxamide
CID 844321
ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 124651126
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 5389629

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate (CID 46612216) is ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)CCc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is CDKFXBLNGNEGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-3-32-25(29)22-11-13-23(14-12-22)33(30,31)27-17-15-21(16-18-27)24(28)26-19(2)9-10-20-7-5-4-6-8-20/h4-8,11-14,19,21H,3,9-10,15-18H2,1-2H3,(H,26,28).
What are the key properties of ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 472.61 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 46612216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).