ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate

C23H27ClN2O5S — CID 28566732

IUPACethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1Cl
InChIInChI=1S/C23H27ClN2O5S/c1-3-31-23(28)20-9-8-19(14-21(20)24)25-22(27)18-10-12-26(13-11-18)32(29,30)15-17-6-4-16(2)5-7-17/h4-9,14,18H,3,10-13,15H2,1-2H3,(H,25,27)
InChIKeySALNJLXBMXTWSP-UHFFFAOYSA-N
MW479.00 g/mol
LogP4.01
Rot. Bonds7

About ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate

ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 28566732) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID28566732
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Nameethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1Cl
InChIInChI=1S/C23H27ClN2O5S/c1-3-31-23(28)20-9-8-19(14-21(20)24)25-22(27)18-10-12-26(13-11-18)32(29,30)15-17-6-4-16(2)5-7-17/h4-9,14,18H,3,10-13,15H2,1-2H3,(H,25,27)
InChIKeySALNJLXBMXTWSP-UHFFFAOYSA-N
XLogP4.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642585
ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate
CID 132661881
ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate
CID 28575511
2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid
CID 119164224
1-benzylsulfonyl-N-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 55805217
N-(4-bromo-3-chlorophenyl)-1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43905199
ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 46777127
4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 75429385
ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 92683990
1-[(4-chlorophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 28572806
ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 100665355
ethyl 2-chloro-4-[[(3R)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 94025825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate (CID 28566732) is ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is SALNJLXBMXTWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-3-31-23(28)20-9-8-19(14-21(20)24)25-22(27)18-10-12-26(13-11-18)32(29,30)15-17-6-4-16(2)5-7-17/h4-9,14,18H,3,10-13,15H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 479.00 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 28566732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).