2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid

C19H23ClN4O4S — CID 53214952

IUPAC2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid
SMILESCCN(Cc1ncc(C(=O)O)c(N2CCCCC2)n1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4O4S/c1-2-24(29(27,28)15-8-6-14(20)7-9-15)13-17-21-12-16(19(25)26)18(22-17)23-10-4-3-5-11-23/h6-9,12H,2-5,10-11,13H2,1H3,(H,25,26)
InChIKeyPLVIFGZWWFSQKC-UHFFFAOYSA-N
MW438.94 g/mol
LogP3.03
Rot. Bonds7

About 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid

2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid (PubChem CID 53214952) has the molecular formula C19H23ClN4O4S and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid
PubChem CID53214952
Molecular FormulaC19H23ClN4O4S
Molecular Weight438.94 g/mol
Exact Mass438.11
IUPAC Name2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid
SMILESCCN(Cc1ncc(C(=O)O)c(N2CCCCC2)n1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4O4S/c1-2-24(29(27,28)15-8-6-14(20)7-9-15)13-17-21-12-16(19(25)26)18(22-17)23-10-4-3-5-11-23/h6-9,12H,2-5,10-11,13H2,1H3,(H,25,26)
InChIKeyPLVIFGZWWFSQKC-UHFFFAOYSA-N
XLogP3.03
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[[(4-Fluorophenyl)sulfonyl](methyl)amino]methyl}pyrimidine-5-carboxylic acid
CID 53214733
2-{[[(4-Fluorophenyl)sulfonyl](methyl)amino]methyl}-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 53214917
2-{[(4-Fluorobenzyl)(methylsulfonyl)amino]methyl}-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214947
2-{[[(4-Fluorophenyl)sulfonyl](methyl)amino]methyl}-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214953
2-{[[(4-Fluorophenyl)sulfonyl](methyl)amino]methyl}-4-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 53214991
2-{[[(4-Fluorophenyl)sulfonyl](methyl)amino]methyl}-4-(isopropylamino)pyrimidine-5-carboxylic acid
CID 53215034
Ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate
CID 59993172
2-[1-[4-(Benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid
CID 59993333
Ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate
CID 59993350
2-[1-[4-(Benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane
CID 91502726
Ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate
CID 91565023
Ethane;ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chloropyrimidine-5-carboxylate
CID 91581485

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid (CID 53214952) is 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid is CCN(Cc1ncc(C(=O)O)c(N2CCCCC2)n1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The InChIKey is PLVIFGZWWFSQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4S/c1-2-24(29(27,28)15-8-6-14(20)7-9-15)13-17-21-12-16(19(25)26)18(22-17)23-10-4-3-5-11-23/h6-9,12H,2-5,10-11,13H2,1H3,(H,25,26).
What are the key properties of 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid has a molecular weight of 438.94 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 53214952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).