4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one

C13H18FN3O3S — CID 79901572

IUPAC4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCc1c(F)cc(N)cc1S(=O)(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C13H18FN3O3S/c1-8-10(14)6-9(15)7-11(8)21(19,20)17-5-4-16-12(18)13(17,2)3/h6-7H,4-5,15H2,1-3H3,(H,16,18)
InChIKeyCHSMNEHPNRYPQH-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.62
Rot. Bonds2

About 4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one

4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (PubChem CID 79901572) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
PubChem CID79901572
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC Name4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCc1c(F)cc(N)cc1S(=O)(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C13H18FN3O3S/c1-8-10(14)6-9(15)7-11(8)21(19,20)17-5-4-16-12(18)13(17,2)3/h6-7H,4-5,15H2,1-3H3,(H,16,18)
InChIKeyCHSMNEHPNRYPQH-UHFFFAOYSA-N
XLogP0.62
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 4195515
N-(4-cyanophenyl)-2-(4-methyl-3-piperidin-1-ylsulfonylanilino)propanamide
CID 4371196
(2S)-2-(carbamoylamino)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide
CID 8017826
N-(3-fluoro-4-methylphenyl)-2-(3-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083867
N-(3-piperidin-1-ylsulfonylphenyl)-2-[4-(trifluoromethyl)anilino]acetamide
CID 24406484
N-(2-methyl-5-piperidinosulfonyl-phenyl)-2-[4-(trifluoromethyl)anilino]acetamide
CID 24406489
2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide
CID 24819966
2-(3-piperidin-1-ylsulfonylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 25331870
2-{[3-(azepane-1-sulfonyl)-4-methylphenyl]amino}-N-phenylpropanamide
CID 42912063
N~1~-ethyl-N~2~-(4-methylphenyl)-N~2~-(phenylsulfonyl)glycinamide
CID 2250796
2-(cyclohexylmethylamino)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 4357318
2-[(4-fluorophenyl)methyl-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4786244

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (CID 79901572) is 4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is Cc1c(F)cc(N)cc1S(=O)(=O)N1CCNC(=O)C1(C)C.
What is the InChIKey of 4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The InChIKey is CHSMNEHPNRYPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c1-8-10(14)6-9(15)7-11(8)21(19,20)17-5-4-16-12(18)13(17,2)3/h6-7H,4-5,15H2,1-3H3,(H,16,18).
What are the key properties of 4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one has a molecular weight of 315.37 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 79901572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).