5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid

C12H16N2O6S — CID 120552708

IUPAC5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid
SMILESC[C@H]1CN(C(=O)c2ccc(C(=O)O)o2)CCN1S(C)(=O)=O
InChIInChI=1S/C12H16N2O6S/c1-8-7-13(5-6-14(8)21(2,18)19)11(15)9-3-4-10(20-9)12(16)17/h3-4,8H,5-7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyIIOWWJYXUSGKQE-QMMMGPOBSA-N
MW316.34 g/mol
LogP0.08
Rot. Bonds3

About 5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid

5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid (PubChem CID 120552708) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid
PubChem CID120552708
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid
SMILESC[C@H]1CN(C(=O)c2ccc(C(=O)O)o2)CCN1S(C)(=O)=O
InChIInChI=1S/C12H16N2O6S/c1-8-7-13(5-6-14(8)21(2,18)19)11(15)9-3-4-10(20-9)12(16)17/h3-4,8H,5-7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyIIOWWJYXUSGKQE-QMMMGPOBSA-N
XLogP0.08
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid
CID 120552705
4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020881
(2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 84596796
[4-(5-bromofuran-2-carbonyl)-3-methylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone
CID 112811867
(2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 84596797
3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid
CID 120552722
5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid
CID 124595190
2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977509
(5-chlorofuran-2-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 103725307
5-(4-propan-2-ylpiperidine-1-carbonyl)furan-2-carboxylic acid
CID 113354315
[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(5-methylfuran-2-yl)methanone
CID 124801822
(2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 120874133

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid (CID 120552708) is 5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid is C[C@H]1CN(C(=O)c2ccc(C(=O)O)o2)CCN1S(C)(=O)=O.
What is the InChIKey of 5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid?
The InChIKey is IIOWWJYXUSGKQE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-8-7-13(5-6-14(8)21(2,18)19)11(15)9-3-4-10(20-9)12(16)17/h3-4,8H,5-7H2,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of 5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid?
5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid is sourced from PubChem (CID 120552708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).