ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate

C24H30N2O6S — CID 38826126

IUPACethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(=O)OCC)cc3)CC2)c1
InChIInChI=1S/C24H30N2O6S/c1-3-16-32-21-7-5-6-20(17-21)25-23(27)18-12-14-26(15-13-18)33(29,30)22-10-8-19(9-11-22)24(28)31-4-2/h5-11,17-18H,3-4,12-16H2,1-2H3,(H,25,27)
InChIKeyRRROJABNSCJZGI-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.69
Rot. Bonds9

About ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate

ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 38826126) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID38826126
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Nameethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(=O)OCC)cc3)CC2)c1
InChIInChI=1S/C24H30N2O6S/c1-3-16-32-21-7-5-6-20(17-21)25-23(27)18-12-14-26(15-13-18)33(29,30)22-10-8-19(9-11-22)24(28)31-4-2/h5-11,17-18H,3-4,12-16H2,1-2H3,(H,25,27)
InChIKeyRRROJABNSCJZGI-UHFFFAOYSA-N
XLogP3.69
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55312272
1-(4-ethoxyphenyl)sulfonyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 30872943
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbenzoate
CID 100655496
1-(4-fluorophenyl)sulfonyl-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 100652108
1-(4-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 1078408
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26253148
ethyl 4-[4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55609575
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
1-(4-carbamoylphenyl)sulfonyl-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 9078108
1-(4-carbamoylphenyl)sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide
CID 9081249
1-(3-acetylphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 8714129

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 38826126) is ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate is CCCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(=O)OCC)cc3)CC2)c1.
What is the InChIKey of ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is RRROJABNSCJZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-3-16-32-21-7-5-6-20(17-21)25-23(27)18-12-14-26(15-13-18)33(29,30)22-10-8-19(9-11-22)24(28)31-4-2/h5-11,17-18H,3-4,12-16H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 474.58 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 38826126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).