ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate

C18H27N3O5S — CID 47039944

IUPACethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
SMILESCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-3-13-27(24,25)21-11-9-16(10-12-21)20-18(23)19-15-7-5-14(6-8-15)17(22)26-4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H2,19,20,23)
InChIKeyUWXTYCMPONEMGR-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.19
Rot. Bonds7

About ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate

ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate (PubChem CID 47039944) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
PubChem CID47039944
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
SMILESCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-3-13-27(24,25)21-11-9-16(10-12-21)20-18(23)19-15-7-5-14(6-8-15)17(22)26-4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H2,19,20,23)
InChIKeyUWXTYCMPONEMGR-UHFFFAOYSA-N
XLogP2.19
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate
CID 55740830
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
CID 47040076
4-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076103
1-(3,5-dimethylphenyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 47032176
ethyl 4-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate
CID 3220881
butyl 4-(cyclohexylcarbamoylamino)benzoate
CID 5108905
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86992837
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate
CID 3220896
1-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-phenylurea
CID 110638075

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate (CID 47039944) is ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate is CCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate?
The InChIKey is UWXTYCMPONEMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-3-13-27(24,25)21-11-9-16(10-12-21)20-18(23)19-15-7-5-14(6-8-15)17(22)26-4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate?
ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate has a molecular weight of 397.50 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate is sourced from PubChem (CID 47039944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).