3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid

C18H24N2O7S2 — CID 22464265

IUPAC3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
SMILESCC#CC(C)Oc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C(C)C2C(=O)O)cc1
InChIInChI=1S/C18H24N2O7S2/c1-5-6-13(2)27-15-7-9-16(10-8-15)29(25,26)20-12-11-19(28(4,23)24)14(3)17(20)18(21)22/h7-10,13-14,17H,11-12H2,1-4H3,(H,21,22)
InChIKeyMROZKNIIPLMEKY-UHFFFAOYSA-N
MW444.53 g/mol
LogP0.58
Rot. Bonds6

About 3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid

3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid (PubChem CID 22464265) has the molecular formula C18H24N2O7S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
PubChem CID22464265
Molecular FormulaC18H24N2O7S2
Molecular Weight444.53 g/mol
Exact Mass444.10
IUPAC Name3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
SMILESCC#CC(C)Oc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C(C)C2C(=O)O)cc1
InChIInChI=1S/C18H24N2O7S2/c1-5-6-13(2)27-15-7-9-16(10-8-15)29(25,26)20-12-11-19(28(4,23)24)14(3)17(20)18(21)22/h7-10,13-14,17H,11-12H2,1-4H3,(H,21,22)
InChIKeyMROZKNIIPLMEKY-UHFFFAOYSA-N
XLogP0.58
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105016
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid
CID 22464286
4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90713030
1-[(4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-2-yl]ethanone
CID 90444401
(3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol
CID 90444387
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742444
3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid
CID 69321115
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
(2R)-3-(4-methoxyphenyl)sulfonyl-N,N,2-trimethylimidazolidine-1-carboxamide
CID 7450033
1-[4-(difluoromethyl)phenyl]sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid
CID 146131415
(2R)-2-(4-morpholin-4-ylsulfonylphenoxy)propanenitrile
CID 9332211
6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122083316

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of 3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid (CID 22464265) is 3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for 3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid is CC#CC(C)Oc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C(C)C2C(=O)O)cc1.
What is the InChIKey of 3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid?
The InChIKey is MROZKNIIPLMEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7S2/c1-5-6-13(2)27-15-7-9-16(10-8-15)29(25,26)20-12-11-19(28(4,23)24)14(3)17(20)18(21)22/h7-10,13-14,17H,11-12H2,1-4H3,(H,21,22).
What are the key properties of 3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid?
3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid has a molecular weight of 444.53 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 22464265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).