2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C16H15Cl2N3O5S — CID 100514745

IUPAC2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc([C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)[nH]c1=O
InChIInChI=1S/C16H15Cl2N3O5S/c17-10-3-4-12(18)13(6-10)27(25,26)21-5-1-2-9(8-21)14-19-7-11(16(23)24)15(22)20-14/h3-4,6-7,9H,1-2,5,8H2,(H,23,24)(H,19,20,22)/t9-/m0/s1
InChIKeyDTOWPCVYCAZTFG-VIFPVBQESA-N
MW432.29 g/mol
LogP2.34
Rot. Bonds4

About 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 100514745) has the molecular formula C16H15Cl2N3O5S and a molecular weight of 432.29 g/mol. Its IUPAC name is 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID100514745
Molecular FormulaC16H15Cl2N3O5S
Molecular Weight432.29 g/mol
Exact Mass431.01
IUPAC Name2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc([C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)[nH]c1=O
InChIInChI=1S/C16H15Cl2N3O5S/c17-10-3-4-12(18)13(6-10)27(25,26)21-5-1-2-9(8-21)14-19-7-11(16(23)24)15(22)20-14/h3-4,6-7,9H,1-2,5,8H2,(H,23,24)(H,19,20,22)/t9-/m0/s1
InChIKeyDTOWPCVYCAZTFG-VIFPVBQESA-N
XLogP2.34
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 100514734
1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 2971952
1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane
CID 121146241
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536952
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748532
1-(2,5-dichlorophenyl)sulfonyl-3-phenylpyrrolidine
CID 2859681
(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 104937173
(3R)-N-tert-butyl-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126396308
(3S)-N-(4-acetamidophenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126398447
ethyl (3R)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylate
CID 1273285
1-(2,5-dichlorophenyl)sulfonyl-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 2992639

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 100514745) is 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc([C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)[nH]c1=O.
What is the InChIKey of 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is DTOWPCVYCAZTFG-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15Cl2N3O5S/c17-10-3-4-12(18)13(6-10)27(25,26)21-5-1-2-9(8-21)14-19-7-11(16(23)24)15(22)20-14/h3-4,6-7,9H,1-2,5,8H2,(H,23,24)(H,19,20,22)/t9-/m0/s1.
What are the key properties of 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 432.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 100514745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).