methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate

C21H23ClN2O5S — CID 92641920

IUPACmethyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23ClN2O5S/c1-29-21(26)18-6-2-3-7-19(18)23-20(25)16-5-4-12-24(13-16)30(27,28)14-15-8-10-17(22)11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyMOACPMHGXWKFCF-INIZCTEOSA-N
MW450.94 g/mol
LogP3.31
Rot. Bonds6

About methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate

methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 92641920) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID92641920
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Namemethyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23ClN2O5S/c1-29-21(26)18-6-2-3-7-19(18)23-20(25)16-5-4-12-24(13-16)30(27,28)14-15-8-10-17(22)11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyMOACPMHGXWKFCF-INIZCTEOSA-N
XLogP3.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2-propan-2-ylphenyl)piperidine-3-carboxamide
CID 92642013
1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(morpholine-4-carbonyl)phenyl]piperidine-3-carboxamide
CID 53289429
methyl 2-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43919883
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641921
1-[(4-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 50810963
(3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641388
(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641894
ethyl 2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074512
ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074517
1-[(4-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53289476
(3S)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641906
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1326683

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate (CID 92641920) is methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is MOACPMHGXWKFCF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-29-21(26)18-6-2-3-7-19(18)23-20(25)16-5-4-12-24(13-16)30(27,28)14-15-8-10-17(22)11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,23,25)/t16-/m0/s1.
What are the key properties of methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate?
methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 450.94 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 92641920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).