(5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one

C16H24N2O4S — CID 126446828

IUPAC(5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
SMILESCCCCS(=O)(=O)N1CC(=O)N(c2cccc(OC)c2)C[C@@H]1C
InChIInChI=1S/C16H24N2O4S/c1-4-5-9-23(20,21)18-12-16(19)17(11-13(18)2)14-7-6-8-15(10-14)22-3/h6-8,10,13H,4-5,9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyZOKJLKGPZADGIP-ZDUSSCGKSA-N
MW340.44 g/mol
LogP1.86
Rot. Bonds6

About (5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one

(5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one (PubChem CID 126446828) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is (5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one.

Molecular Properties

Compound Name(5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
PubChem CID126446828
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name(5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
SMILESCCCCS(=O)(=O)N1CC(=O)N(c2cccc(OC)c2)C[C@@H]1C
InChIInChI=1S/C16H24N2O4S/c1-4-5-9-23(20,21)18-12-16(19)17(11-13(18)2)14-7-6-8-15(10-14)22-3/h6-8,10,13H,4-5,9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyZOKJLKGPZADGIP-ZDUSSCGKSA-N
XLogP1.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxyphenyl)-4-methylpyrrolidin-2-one
CID 169218000
4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
CID 70779297
5-benzyl-1-(3-methoxyphenyl)-4-propylpiperazin-2-one
CID 70767727
N-butyl-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46556786
N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]pentanamide
CID 7255137
(5S)-4-(2,4-dimethylpyrimidine-5-carbonyl)-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
CID 96571041
(5R)-4-(2,4-dimethylpyrimidine-5-carbonyl)-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
CID 96571042
2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289255
(5R)-4-[(4-imidazol-1-ylphenyl)methyl]-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
CID 97110267
1-(3-methoxyphenyl)-5-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-one
CID 70735507
1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7543865
4-tert-butyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 167374651

Frequently Asked Questions

What is the IUPAC name of (5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one?
The IUPAC name of (5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one (CID 126446828) is (5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one.
What is the SMILES notation for (5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one?
The canonical SMILES for (5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one is CCCCS(=O)(=O)N1CC(=O)N(c2cccc(OC)c2)C[C@@H]1C.
What is the InChIKey of (5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one?
The InChIKey is ZOKJLKGPZADGIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-4-5-9-23(20,21)18-12-16(19)17(11-13(18)2)14-7-6-8-15(10-14)22-3/h6-8,10,13H,4-5,9,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one?
(5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one has a molecular weight of 340.44 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-butylsulfonyl-1-(3-methoxyphenyl)-5-methylpiperazin-2-one is sourced from PubChem (CID 126446828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).