ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate

C20H22ClN3O5S — CID 51961591

IUPACethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)cc1
InChIInChI=1S/C20H22ClN3O5S/c1-2-29-20(26)14-5-8-17(9-6-14)30(27,28)24-11-3-4-15(13-24)19(25)23-18-10-7-16(21)12-22-18/h5-10,12,15H,2-4,11,13H2,1H3,(H,22,23,25)/t15-/m0/s1
InChIKeyOTLAQQHOMCVOBD-HNNXBMFYSA-N
MW451.93 g/mol
LogP2.95
Rot. Bonds6

About ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate

ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 51961591) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID51961591
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Nameethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)cc1
InChIInChI=1S/C20H22ClN3O5S/c1-2-29-20(26)14-5-8-17(9-6-14)30(27,28)24-11-3-4-15(13-24)19(25)23-18-10-7-16(21)12-22-18/h5-10,12,15H,2-4,11,13H2,1H3,(H,22,23,25)/t15-/m0/s1
InChIKeyOTLAQQHOMCVOBD-HNNXBMFYSA-N
XLogP2.95
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 43042605
ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074517
ethyl 2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074512
ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 133189497
ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302723
(3R)-1-(4-bromophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 26028129
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 55913799
N-(5-chloro-2-pyridinyl)-1-[4-(diethylsulfamoyl)benzoyl]piperidine-3-carboxamide
CID 55818676
ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 100665355
ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate
CID 133168230
ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
CID 100799616
ethyl N-[2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 56558612

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 51961591) is ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)cc1.
What is the InChIKey of ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is OTLAQQHOMCVOBD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-2-29-20(26)14-5-8-17(9-6-14)30(27,28)24-11-3-4-15(13-24)19(25)23-18-10-7-16(21)12-22-18/h5-10,12,15H,2-4,11,13H2,1H3,(H,22,23,25)/t15-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 451.93 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 51961591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).