[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate

C24H29N3O6S — CID 55540555

IUPAC[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2ccc(C)c(S(=O)(=O)NCc3ccccc3)c2)CC1
InChIInChI=1S/C24H29N3O6S/c1-17-9-10-21(15-22(17)34(31,32)25-16-20-7-5-4-6-8-20)24(30)33-18(2)23(29)27-13-11-26(12-14-27)19(3)28/h4-10,15,18,25H,11-14,16H2,1-3H3
InChIKeyROOBVQGSQRCKJH-UHFFFAOYSA-N
MW487.58 g/mol
LogP1.71
Rot. Bonds7

About [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate (PubChem CID 55540555) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
PubChem CID55540555
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2ccc(C)c(S(=O)(=O)NCc3ccccc3)c2)CC1
InChIInChI=1S/C24H29N3O6S/c1-17-9-10-21(15-22(17)34(31,32)25-16-20-7-5-4-6-8-20)24(30)33-18(2)23(29)27-13-11-26(12-14-27)19(3)28/h4-10,15,18,25H,11-14,16H2,1-3H3
InChIKeyROOBVQGSQRCKJH-UHFFFAOYSA-N
XLogP1.71
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 98419450
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55380208
N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 24660910
[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 2449564
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55554140
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide
CID 8732788
N-benzyl-5-(diazinane-1-carbonyl)-2-methylbenzenesulfonamide
CID 146093149
3-(benzylsulfamoyl)-N-[1-(2-methoxyphenyl)ethyl]-N,4-dimethylbenzamide
CID 55580512
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884869
3-(benzylsulfamoyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 55617491
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55490199
3-(benzylsulfamoyl)-4-methyl-N-(2-propan-2-ylphenyl)benzamide
CID 60593033

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate?
The IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate (CID 55540555) is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate is CC(=O)N1CCN(C(=O)C(C)OC(=O)c2ccc(C)c(S(=O)(=O)NCc3ccccc3)c2)CC1.
What is the InChIKey of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate?
The InChIKey is ROOBVQGSQRCKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-17-9-10-21(15-22(17)34(31,32)25-16-20-7-5-4-6-8-20)24(30)33-18(2)23(29)27-13-11-26(12-14-27)19(3)28/h4-10,15,18,25H,11-14,16H2,1-3H3.
What are the key properties of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate?
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate has a molecular weight of 487.58 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 55540555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).