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

C23H28N2O5S — CID 43910213

IUPACethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c1
InChIInChI=1S/C23H28N2O5S/c1-3-30-23(27)19-9-6-10-21(15-19)24-22(26)18-11-13-25(14-12-18)31(28,29)16-20-8-5-4-7-17(20)2/h4-10,15,18H,3,11-14,16H2,1-2H3,(H,24,26)
InChIKeyHLQFCMGGUUNTON-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.35
Rot. Bonds7

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

ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 43910213) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID43910213
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nameethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c1
InChIInChI=1S/C23H28N2O5S/c1-3-30-23(27)19-9-6-10-21(15-19)24-22(26)18-11-13-25(14-12-18)31(28,29)16-20-8-5-4-7-17(20)2/h4-10,15,18H,3,11-14,16H2,1-2H3,(H,24,26)
InChIKeyHLQFCMGGUUNTON-UHFFFAOYSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 92683990
ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 46778765
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
ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate
CID 99953680
ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
CID 99953553
N-(2,3-dichlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642431
N-[(2S)-butan-2-yl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802448
N-(3-acetylphenyl)-1-butylsulfonylpiperidine-4-carboxamide
CID 113007849
N-(4-carbamoylphenyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265573
N-(3-carbamoylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 53284068
(3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641457

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate (CID 43910213) is ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c1.
What is the InChIKey of ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is HLQFCMGGUUNTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-3-30-23(27)19-9-6-10-21(15-19)24-22(26)18-11-13-25(14-12-18)31(28,29)16-20-8-5-4-7-17(20)2/h4-10,15,18H,3,11-14,16H2,1-2H3,(H,24,26).
What are the key properties of ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate?
ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 444.55 g/mol, XLogP of 3.35, 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-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 43910213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).