N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide

C13H18FN3O3S — CID 104974956

IUPACN-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN[C@H](C)C2)c(F)c1
InChIInChI=1S/C13H18FN3O3S/c1-9-8-17(6-5-15-9)21(19,20)13-4-3-11(7-12(13)14)16-10(2)18/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,18)/t9-/m1/s1
InChIKeySKKKZHCYZSHRFS-SECBINFHSA-N
MW315.37 g/mol
LogP0.77
Rot. Bonds3

About N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide

N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 104974956) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID104974956
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC NameN-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN[C@H](C)C2)c(F)c1
InChIInChI=1S/C13H18FN3O3S/c1-9-8-17(6-5-15-9)21(19,20)13-4-3-11(7-12(13)14)16-10(2)18/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,18)/t9-/m1/s1
InChIKeySKKKZHCYZSHRFS-SECBINFHSA-N
XLogP0.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-fluorophenyl]acetamide
CID 79410911
N-[4-(3-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 22273336
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449190
(3R)-1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975127
2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid
CID 125448664
1-(2,5-difluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981939
(3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine
CID 104975157
1-(2,4-difluoro-5-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981915
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 104975070
methyl 3-methyl-4-(3-methylpiperazin-1-yl)sulfonylbenzoate
CID 119982237
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride
CID 119982241

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide (CID 104974956) is N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN[C@H](C)C2)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is SKKKZHCYZSHRFS-SECBINFHSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c1-9-8-17(6-5-15-9)21(19,20)13-4-3-11(7-12(13)14)16-10(2)18/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,18)/t9-/m1/s1.
What are the key properties of N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide?
N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 315.37 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 104974956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).