2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine

C13H21ClN4O2S — CID 61046840

IUPAC2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine
SMILESCC(C)CCN1CCN(S(=O)(=O)c2cnc(Cl)nc2)CC1
InChIInChI=1S/C13H21ClN4O2S/c1-11(2)3-4-17-5-7-18(8-6-17)21(19,20)12-9-15-13(14)16-10-12/h9-11H,3-8H2,1-2H3
InChIKeyHDISHBKPHLIONI-UHFFFAOYSA-N
MW332.86 g/mol
LogP1.48
Rot. Bonds5

About 2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine

2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine (PubChem CID 61046840) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is 2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine
PubChem CID61046840
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC Name2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine
SMILESCC(C)CCN1CCN(S(=O)(=O)c2cnc(Cl)nc2)CC1
InChIInChI=1S/C13H21ClN4O2S/c1-11(2)3-4-17-5-7-18(8-6-17)21(19,20)12-9-15-13(14)16-10-12/h9-11H,3-8H2,1-2H3
InChIKeyHDISHBKPHLIONI-UHFFFAOYSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[4-(3-methylbutyl)piperazin-1-yl]sulfonyl-1H-pyrazol-5-amine
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4-(2-chloropyrimidin-5-yl)sulfonylthiomorpholine
CID 43456484
2-chloro-5-(4-cyclopropylpiperazin-1-yl)sulfonylpyrimidine
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CID 60540170
3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline
CID 61141113
4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-thiazinane 1-oxide
CID 54975901
1-(3-methylbutyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
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1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine
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CID 62090054

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine?
The IUPAC name of 2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine (CID 61046840) is 2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine.
What is the SMILES notation for 2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine?
The canonical SMILES for 2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine is CC(C)CCN1CCN(S(=O)(=O)c2cnc(Cl)nc2)CC1.
What is the InChIKey of 2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine?
The InChIKey is HDISHBKPHLIONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2S/c1-11(2)3-4-17-5-7-18(8-6-17)21(19,20)12-9-15-13(14)16-10-12/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine?
2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine has a molecular weight of 332.86 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine is sourced from PubChem (CID 61046840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).