ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate

C24H31N3O5S — CID 50822633

IUPACethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)NCCC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-2-32-23(28)18-20-8-10-21(11-9-20)26-24(29)25-15-12-19-13-16-27(17-14-19)33(30,31)22-6-4-3-5-7-22/h3-11,19H,2,12-18H2,1H3,(H2,25,26,29)
InChIKeyNBZBXFGSMSBXKB-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.40
Rot. Bonds9

About ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate

ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate (PubChem CID 50822633) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate
PubChem CID50822633
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Nameethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)NCCC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-2-32-23(28)18-20-8-10-21(11-9-20)26-24(29)25-15-12-19-13-16-27(17-14-19)33(30,31)22-6-4-3-5-7-22/h3-11,19H,2,12-18H2,1H3,(H2,25,26,29)
InChIKeyNBZBXFGSMSBXKB-UHFFFAOYSA-N
XLogP3.40
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate
CID 100798707
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 50822700
ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate
CID 50822619
1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
CID 50822722
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 50822738
1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 50822763
ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
CID 100799616
ethyl 2-[4-[2-(2-oxopiperidin-1-yl)ethylcarbamoylamino]phenyl]acetate
CID 72914418
ethyl 2-[4-(benzenesulfonamido)phenyl]acetate
CID 23333624
1-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-3-phenylurea
CID 7280148
ethyl 2-[4-[[1-(benzenesulfonyl)-2-methyl-2,3-dihydroindole-5-carbonyl]amino]phenyl]acetate
CID 133158900
1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
CID 90521691

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate (CID 50822633) is ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)NCCC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate?
The InChIKey is NBZBXFGSMSBXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-2-32-23(28)18-20-8-10-21(11-9-20)26-24(29)25-15-12-19-13-16-27(17-14-19)33(30,31)22-6-4-3-5-7-22/h3-11,19H,2,12-18H2,1H3,(H2,25,26,29).
What are the key properties of ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate?
ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate has a molecular weight of 473.60 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate is sourced from PubChem (CID 50822633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).