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

C22H25ClN2O5S — CID 92683990

IUPACethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C22H25ClN2O5S/c1-2-30-22(27)17-7-5-8-19(14-17)24-21(26)16-10-12-25(13-11-16)31(28,29)15-18-6-3-4-9-20(18)23/h3-9,14,16H,2,10-13,15H2,1H3,(H,24,26)
InChIKeyNOPNWOKIUNUNFK-UHFFFAOYSA-N
MW464.97 g/mol
LogP3.70
Rot. Bonds7

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

ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 92683990) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID92683990
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Nameethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C22H25ClN2O5S/c1-2-30-22(27)17-7-5-8-19(14-17)24-21(26)16-10-12-25(13-11-16)31(28,29)15-18-6-3-4-9-20(18)23/h3-9,14,16H,2,10-13,15H2,1H3,(H,24,26)
InChIKeyNOPNWOKIUNUNFK-UHFFFAOYSA-N
XLogP3.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43910213
N-(4-carbamoylphenyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265573
ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 46778765
ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
CID 99953553
(3R)-N-(3-acetylphenyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641632
N-(3,4-dichlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642430
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281
1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 92642504
N-(3-carbamoyl-2-methylphenyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 53284031
ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 28566732
N-(3-carbamoylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 53284068
ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate
CID 99953680

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate (CID 92683990) is ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1.
What is the InChIKey of ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is NOPNWOKIUNUNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c1-2-30-22(27)17-7-5-8-19(14-17)24-21(26)16-10-12-25(13-11-16)31(28,29)15-18-6-3-4-9-20(18)23/h3-9,14,16H,2,10-13,15H2,1H3,(H,24,26).
What are the key properties of ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 464.97 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 92683990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).