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

C18H21ClN4O5S — CID 53214990

IUPAC2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid
SMILESCCN(Cc1ncc(C(=O)O)c(N2CCOCC2)n1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O5S/c1-2-23(29(26,27)14-5-3-13(19)4-6-14)12-16-20-11-15(18(24)25)17(21-16)22-7-9-28-10-8-22/h3-6,11H,2,7-10,12H2,1H3,(H,24,25)
InChIKeyNYLOZRQBWQWRTG-UHFFFAOYSA-N
MW440.91 g/mol
LogP1.88
Rot. Bonds7

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

2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid (PubChem CID 53214990) has the molecular formula C18H21ClN4O5S and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid
PubChem CID53214990
Molecular FormulaC18H21ClN4O5S
Molecular Weight440.91 g/mol
Exact Mass440.09
IUPAC Name2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid
SMILESCCN(Cc1ncc(C(=O)O)c(N2CCOCC2)n1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O5S/c1-2-23(29(26,27)14-5-3-13(19)4-6-14)12-16-20-11-15(18(24)25)17(21-16)22-7-9-28-10-8-22/h3-6,11H,2,7-10,12H2,1H3,(H,24,25)
InChIKeyNYLOZRQBWQWRTG-UHFFFAOYSA-N
XLogP1.88
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214952
2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 53214985
4-morpholin-4-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 53214993
N-benzyl-N-ethyl-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 37478178
4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid
CID 53215114
N-benzyl-N-ethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 1167021
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3910541
4-chloro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzenesulfonamide
CID 18096934
N-(5-chloro-2-morpholin-4-ylphenyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 27828142
N,N-diethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 631492
5-[(4-ethylphenyl)sulfonylamino]-2-morpholin-4-ylpyridine-3-carboxylic acid
CID 53056710
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide
CID 16588008

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid (CID 53214990) is 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid is CCN(Cc1ncc(C(=O)O)c(N2CCOCC2)n1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid?
The InChIKey is NYLOZRQBWQWRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O5S/c1-2-23(29(26,27)14-5-3-13(19)4-6-14)12-16-20-11-15(18(24)25)17(21-16)22-7-9-28-10-8-22/h3-6,11H,2,7-10,12H2,1H3,(H,24,25).
What are the key properties of 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid?
2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid has a molecular weight of 440.91 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 53214990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).