ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate

C20H27ClN2O5S — CID 42524067

IUPACethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1
InChIInChI=1S/C20H27ClN2O5S/c1-2-28-20(25)16-7-6-10-22(14-16)19(24)15-8-9-17(21)18(13-15)29(26,27)23-11-4-3-5-12-23/h8-9,13,16H,2-7,10-12,14H2,1H3/t16-/m0/s1
InChIKeyBAVSZVQNAVHTGS-INIZCTEOSA-N
MW442.97 g/mol
LogP2.93
Rot. Bonds5

About ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate

ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate (PubChem CID 42524067) has the molecular formula C20H27ClN2O5S and a molecular weight of 442.97 g/mol. Its IUPAC name is ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
PubChem CID42524067
Molecular FormulaC20H27ClN2O5S
Molecular Weight442.97 g/mol
Exact Mass442.13
IUPAC Nameethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1
InChIInChI=1S/C20H27ClN2O5S/c1-2-28-20(25)16-7-6-10-22(14-16)19(24)15-8-9-17(21)18(13-15)29(26,27)23-11-4-3-5-12-23/h8-9,13,16H,2-7,10-12,14H2,1H3/t16-/m0/s1
InChIKeyBAVSZVQNAVHTGS-INIZCTEOSA-N
XLogP2.93
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1273285
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
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ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 4147904
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CID 29206229
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate
CID 110823502
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 41440360
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CID 52510977

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate (CID 42524067) is ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1.
What is the InChIKey of ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate?
The InChIKey is BAVSZVQNAVHTGS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27ClN2O5S/c1-2-28-20(25)16-7-6-10-22(14-16)19(24)15-8-9-17(21)18(13-15)29(26,27)23-11-4-3-5-12-23/h8-9,13,16H,2-7,10-12,14H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate?
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate has a molecular weight of 442.97 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 42524067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).