[(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate

C26H26ClN3O7S — CID 98419450

IUPAC[(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C26H26ClN3O7S/c1-18(24(31)29-11-13-30(14-12-29)25(32)22-8-5-15-36-22)37-26(33)20-9-10-21(27)23(16-20)38(34,35)28-17-19-6-3-2-4-7-19/h2-10,15-16,18,28H,11-14,17H2,1H3/t18-/m1/s1
InChIKeyKDCOLHLDAXKFEQ-GOSISDBHSA-N
MW560.03 g/mol
LogP2.94
Rot. Bonds8

About [(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate

[(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate (PubChem CID 98419450) has the molecular formula C26H26ClN3O7S and a molecular weight of 560.03 g/mol. Its IUPAC name is [(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate
PubChem CID98419450
Molecular FormulaC26H26ClN3O7S
Molecular Weight560.03 g/mol
Exact Mass559.12
IUPAC Name[(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C26H26ClN3O7S/c1-18(24(31)29-11-13-30(14-12-29)25(32)22-8-5-15-36-22)37-26(33)20-9-10-21(27)23(16-20)38(34,35)28-17-19-6-3-2-4-7-19/h2-10,15-16,18,28H,11-14,17H2,1H3/t18-/m1/s1
InChIKeyKDCOLHLDAXKFEQ-GOSISDBHSA-N
XLogP2.94
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.03
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate with MolForge

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Related Compounds

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55540555
[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 2449564
5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide
CID 9314912
[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55422049
[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 3955740
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25041601
(2R)-2-(2-chlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 38909009
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 7765852
2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 18098555
(3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599563
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 8663364
2-[4-[3-(benzylsulfamoyl)-4-chlorobenzoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 24642630

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate (CID 98419450) is [(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate is C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The InChIKey is KDCOLHLDAXKFEQ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26ClN3O7S/c1-18(24(31)29-11-13-30(14-12-29)25(32)22-8-5-15-36-22)37-26(33)20-9-10-21(27)23(16-20)38(34,35)28-17-19-6-3-2-4-7-19/h2-10,15-16,18,28H,11-14,17H2,1H3/t18-/m1/s1.
What are the key properties of [(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
[(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate has a molecular weight of 560.03 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 98419450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).