4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide

C15H19N3O3S — CID 89080256

IUPAC4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide
SMILESC#Cc1ccc(N2CCN(S(=O)(=O)N[C@H](C)C=O)CC2)cc1
InChIInChI=1S/C15H19N3O3S/c1-3-14-4-6-15(7-5-14)17-8-10-18(11-9-17)22(20,21)16-13(2)12-19/h1,4-7,12-13,16H,8-11H2,2H3/t13-/m1/s1
InChIKeyOYSZNDAYROOTNQ-CYBMUJFWSA-N
MW321.40 g/mol
LogP0.21
Rot. Bonds5

About 4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide

4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide (PubChem CID 89080256) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide
PubChem CID89080256
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide
SMILESC#Cc1ccc(N2CCN(S(=O)(=O)N[C@H](C)C=O)CC2)cc1
InChIInChI=1S/C15H19N3O3S/c1-3-14-4-6-15(7-5-14)17-8-10-18(11-9-17)22(20,21)16-13(2)12-19/h1,4-7,12-13,16H,8-11H2,2H3/t13-/m1/s1
InChIKeyOYSZNDAYROOTNQ-CYBMUJFWSA-N
XLogP0.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-(4-methylphenyl)piperazine-1-sulfonamide
CID 155205327
4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide
CID 89080279
methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate
CID 59286005
methyl (2R)-2-[[4-(4-ethynylphenyl)piperazin-1-yl]sulfanylamino]propanoate
CID 143665007
(2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 25012876
(2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 68605213
N-but-3-yn-2-ylazepane-1-sulfonamide
CID 114419133
1-ethylsulfonyl-4-(4-piperidin-1-ylphenyl)piperazine
CID 113079021
N-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 59145502
(2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 68935994
(2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 90708108
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 62994333

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide?
The IUPAC name of 4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide (CID 89080256) is 4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide?
The canonical SMILES for 4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide is C#Cc1ccc(N2CCN(S(=O)(=O)N[C@H](C)C=O)CC2)cc1.
What is the InChIKey of 4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide?
The InChIKey is OYSZNDAYROOTNQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-3-14-4-6-15(7-5-14)17-8-10-18(11-9-17)22(20,21)16-13(2)12-19/h1,4-7,12-13,16H,8-11H2,2H3/t13-/m1/s1.
What are the key properties of 4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide?
4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide has a molecular weight of 321.40 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide is sourced from PubChem (CID 89080256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).