2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid

C16H22N2O5S2 — CID 119182608

IUPAC2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)NC1CCCN(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C16H22N2O5S2/c1-11(16(20)21)24-14-8-4-3-7-13(14)15(19)17-12-6-5-9-18(10-12)25(2,22)23/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyAUCYSLOQGWXACW-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.41
Rot. Bonds6

About 2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119182608) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119182608
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC Name2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)NC1CCCN(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C16H22N2O5S2/c1-11(16(20)21)24-14-8-4-3-7-13(14)15(19)17-12-6-5-9-18(10-12)25(2,22)23/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyAUCYSLOQGWXACW-UHFFFAOYSA-N
XLogP1.41
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910133
1-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-oxopyridine-3-carboxamide
CID 146086459
4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
CID 119182615
2-bromo-N-(1-methylsulfonylpyrrolidin-3-yl)benzamide
CID 110871264
N-(1-methylsulfonylpiperidin-3-yl)thiadiazole-4-carboxamide
CID 47403736
N-(1-methylsulfonylpiperidin-3-yl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 146124574
5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47909698
5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid
CID 119182612
4-methyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910179
2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120551828
N-(1-methylsulfonylpiperidin-3-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 47910268
N-cyclopropyl-2-[(1-methylsulfonylpiperidin-3-yl)amino]quinoline-4-carboxamide
CID 133274243

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid (CID 119182608) is 2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(=O)NC1CCCN(S(C)(=O)=O)C1)C(=O)O.
What is the InChIKey of 2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is AUCYSLOQGWXACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-11(16(20)21)24-14-8-4-3-7-13(14)15(19)17-12-6-5-9-18(10-12)25(2,22)23/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 386.50 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119182608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).