2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine

C11H13ClN4O2S — CID 61046652

IUPAC2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine
SMILESC#CCN1CCN(S(=O)(=O)c2cnc(Cl)nc2)CC1
InChIInChI=1S/C11H13ClN4O2S/c1-2-3-15-4-6-16(7-5-15)19(17,18)10-8-13-11(12)14-9-10/h1,8-9H,3-7H2
InChIKeyWERUAPAFGWCYFG-UHFFFAOYSA-N
MW300.77 g/mol
LogP0.07
Rot. Bonds3

About 2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine

2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine (PubChem CID 61046652) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine
PubChem CID61046652
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine
SMILESC#CCN1CCN(S(=O)(=O)c2cnc(Cl)nc2)CC1
InChIInChI=1S/C11H13ClN4O2S/c1-2-3-15-4-6-16(7-5-15)19(17,18)10-8-13-11(12)14-9-10/h1,8-9H,3-7H2
InChIKeyWERUAPAFGWCYFG-UHFFFAOYSA-N
XLogP0.07
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine
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4-(2-chloropyrimidin-5-yl)sulfonylthiomorpholine
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4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61140332
2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine
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5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine
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5-(4-ethylpiperazin-1-yl)sulfonylpyrimidin-2-amine
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1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane
CID 55249605
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 33220676

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine?
The IUPAC name of 2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine (CID 61046652) is 2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine.
What is the SMILES notation for 2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine?
The canonical SMILES for 2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine is C#CCN1CCN(S(=O)(=O)c2cnc(Cl)nc2)CC1.
What is the InChIKey of 2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine?
The InChIKey is WERUAPAFGWCYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-2-3-15-4-6-16(7-5-15)19(17,18)10-8-13-11(12)14-9-10/h1,8-9H,3-7H2.
What are the key properties of 2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine?
2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine has a molecular weight of 300.77 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine is sourced from PubChem (CID 61046652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).