methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate

C17H25N3O5S — CID 47040076

IUPACmethyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
SMILESCCCS(=O)(=O)N1CCC(NC(=O)Nc2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C17H25N3O5S/c1-3-11-26(23,24)20-9-7-14(8-10-20)18-17(22)19-15-6-4-5-13(12-15)16(21)25-2/h4-6,12,14H,3,7-11H2,1-2H3,(H2,18,19,22)
InChIKeyCEBMXFTUOOBTPV-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.80
Rot. Bonds6

About methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate

methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate (PubChem CID 47040076) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
PubChem CID47040076
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Namemethyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
SMILESCCCS(=O)(=O)N1CCC(NC(=O)Nc2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C17H25N3O5S/c1-3-11-26(23,24)20-9-7-14(8-10-20)18-17(22)19-15-6-4-5-13(12-15)16(21)25-2/h4-6,12,14H,3,7-11H2,1-2H3,(H2,18,19,22)
InChIKeyCEBMXFTUOOBTPV-UHFFFAOYSA-N
XLogP1.80
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
CID 47039944
ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate
CID 55740830
ethyl 3-(cyclobutylcarbamoylamino)benzoate
CID 3737149
3-chloro-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 110823059
methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate
CID 47040492
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281
1-(3,5-dimethylphenyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 47032176
N-(3-acetylphenyl)-1-butylsulfonylpiperidine-4-carboxamide
CID 113007849
1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
CID 43556348
1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86992837
methyl 3-[[3-(cyclopropylcarbamoyl)benzoyl]amino]benzoate
CID 109050811

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate (CID 47040076) is methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate is CCCS(=O)(=O)N1CCC(NC(=O)Nc2cccc(C(=O)OC)c2)CC1.
What is the InChIKey of methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate?
The InChIKey is CEBMXFTUOOBTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-3-11-26(23,24)20-9-7-14(8-10-20)18-17(22)19-15-6-4-5-13(12-15)16(21)25-2/h4-6,12,14H,3,7-11H2,1-2H3,(H2,18,19,22).
What are the key properties of methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate?
methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate has a molecular weight of 383.47 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate is sourced from PubChem (CID 47040076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).