N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

C20H31N3O5S — CID 100648017

IUPACN-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCCC[C@@H](O)CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-3-4-17(24)15-21-19(25)9-10-20(26)22-11-13-23(14-12-22)29(27,28)18-7-5-16(2)6-8-18/h5-8,17,24H,3-4,9-15H2,1-2H3,(H,21,25)/t17-/m1/s1
InChIKeyOMJNTHWJDYFDFX-QGZVFWFLSA-N
MW425.55 g/mol
LogP0.89
Rot. Bonds9

About N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (PubChem CID 100648017) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
PubChem CID100648017
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC NameN-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCCC[C@@H](O)CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-3-4-17(24)15-21-19(25)9-10-20(26)22-11-13-23(14-12-22)29(27,28)18-7-5-16(2)6-8-18/h5-8,17,24H,3-4,9-15H2,1-2H3,(H,21,25)/t17-/m1/s1
InChIKeyOMJNTHWJDYFDFX-QGZVFWFLSA-N
XLogP0.89
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride
CID 119383883
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 7964739
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 9266280
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55821892
N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 4965003
N-(3-cyclopentyloxypropyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 139000371
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (CID 100648017) is N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is CCC[C@@H](O)CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The InChIKey is OMJNTHWJDYFDFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-3-4-17(24)15-21-19(25)9-10-20(26)22-11-13-23(14-12-22)29(27,28)18-7-5-16(2)6-8-18/h5-8,17,24H,3-4,9-15H2,1-2H3,(H,21,25)/t17-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide has a molecular weight of 425.55 g/mol, XLogP of 0.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 100648017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).