2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine

C16H17Cl2N3O3S — CID 129355041

IUPAC2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(O[C@H]2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)n1
InChIInChI=1S/C16H17Cl2N3O3S/c1-10-7-11(2)20-16(19-10)24-13-5-6-21(9-13)25(22,23)15-8-12(17)3-4-14(15)18/h3-4,7-8,13H,5-6,9H2,1-2H3/t13-/m0/s1
InChIKeyCZYUMMWMKKVYLU-ZDUSSCGKSA-N
MW402.30 g/mol
LogP3.24
Rot. Bonds4

About 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine

2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine (PubChem CID 129355041) has the molecular formula C16H17Cl2N3O3S and a molecular weight of 402.30 g/mol. Its IUPAC name is 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine
PubChem CID129355041
Molecular FormulaC16H17Cl2N3O3S
Molecular Weight402.30 g/mol
Exact Mass401.04
IUPAC Name2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(O[C@H]2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)n1
InChIInChI=1S/C16H17Cl2N3O3S/c1-10-7-11(2)20-16(19-10)24-13-5-6-21(9-13)25(22,23)15-8-12(17)3-4-14(15)18/h3-4,7-8,13H,5-6,9H2,1-2H3/t13-/m0/s1
InChIKeyCZYUMMWMKKVYLU-ZDUSSCGKSA-N
XLogP3.24
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 121017608
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 121018010
6-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyrazin-2-amine
CID 90638123
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]oxy-5-ethylpyrimidine
CID 122268440
2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyridine
CID 129418000
5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 129356264
3-[1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 90638526
4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 129333956
2-[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258167
2-[1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-3-methoxypyrazine
CID 90637251
5-chloro-2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 119100836
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979920

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine?
The IUPAC name of 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine (CID 129355041) is 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine is Cc1cc(C)nc(O[C@H]2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)n1.
What is the InChIKey of 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine?
The InChIKey is CZYUMMWMKKVYLU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3S/c1-10-7-11(2)20-16(19-10)24-13-5-6-21(9-13)25(22,23)15-8-12(17)3-4-14(15)18/h3-4,7-8,13H,5-6,9H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine?
2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine has a molecular weight of 402.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine is sourced from PubChem (CID 129355041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).