ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate

C22H26N2O5S — CID 100798707

IUPACethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-2-29-21(25)16-17-8-10-19(11-9-17)23-22(26)18-12-14-24(15-13-18)30(27,28)20-6-4-3-5-7-20/h3-11,18H,2,12-16H2,1H3,(H,23,26)
InChIKeyLDPMVYQHJCQPSI-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.83
Rot. Bonds7

About ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate

ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate (PubChem CID 100798707) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate
PubChem CID100798707
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nameethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-2-29-21(25)16-17-8-10-19(11-9-17)23-22(26)18-12-14-24(15-13-18)30(27,28)20-6-4-3-5-7-20/h3-11,18H,2,12-16H2,1H3,(H,23,26)
InChIKeyLDPMVYQHJCQPSI-UHFFFAOYSA-N
XLogP2.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate
CID 50822633
ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
CID 100799616
1-(benzenesulfonyl)-N-(3,4-diethoxyphenyl)piperidine-4-carboxamide
CID 71904171
N-(4-anilinophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 46652612
1-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 1326765
1-(4-carbamoylphenyl)sulfonyl-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 9078108
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)sulfonylpiperidine-4-carboxamide
CID 100798986
N-(4-ethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1327593
1-(benzenesulfonyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 3153019
(3S)-1-(benzenesulfonyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 7283911
ethyl 2-[4-[[1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
CID 133159617
1-(4-methoxyphenyl)sulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide
CID 100654835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate (CID 100798707) is ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate?
The InChIKey is LDPMVYQHJCQPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-2-29-21(25)16-17-8-10-19(11-9-17)23-22(26)18-12-14-24(15-13-18)30(27,28)20-6-4-3-5-7-20/h3-11,18H,2,12-16H2,1H3,(H,23,26).
What are the key properties of ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate?
ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 430.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 100798707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).