3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine

C14H20N4O2S — CID 63603722

IUPAC3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine
SMILESCC1CN(S(=O)(=O)c2cncc(C#CCN)c2)CCN1C
InChIInChI=1S/C14H20N4O2S/c1-12-11-18(7-6-17(12)2)21(19,20)14-8-13(4-3-5-15)9-16-10-14/h8-10,12H,5-7,11,15H2,1-2H3
InChIKeyHUNONYADLLACBJ-UHFFFAOYSA-N
MW308.41 g/mol
LogP-0.28
Rot. Bonds2

About 3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine

3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine (PubChem CID 63603722) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine
PubChem CID63603722
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine
SMILESCC1CN(S(=O)(=O)c2cncc(C#CCN)c2)CCN1C
InChIInChI=1S/C14H20N4O2S/c1-12-11-18(7-6-17(12)2)21(19,20)14-8-13(4-3-5-15)9-16-10-14/h8-10,12H,5-7,11,15H2,1-2H3
InChIKeyHUNONYADLLACBJ-UHFFFAOYSA-N
XLogP-0.28
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol
CID 115966572
3-[5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine
CID 63218959
3-[5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-ol
CID 103537133
1-[[5-(4-hydroxybut-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
CID 62942147
5-(3-aminoprop-1-ynyl)-N-[(3-methylcyclopentyl)methyl]pyridine-3-sulfonamide
CID 107415019
3-[5-(2,4-dimethylpiperidin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-ol
CID 62331288
[4-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919400
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60846371
1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol
CID 102964104
3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844274
1,2-dimethyl-4-(4-methylphenyl)sulfonylpiperazine
CID 110707656

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine (CID 63603722) is 3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine is CC1CN(S(=O)(=O)c2cncc(C#CCN)c2)CCN1C.
What is the InChIKey of 3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine?
The InChIKey is HUNONYADLLACBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-12-11-18(7-6-17(12)2)21(19,20)14-8-13(4-3-5-15)9-16-10-14/h8-10,12H,5-7,11,15H2,1-2H3.
What are the key properties of 3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine?
3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine has a molecular weight of 308.41 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine is sourced from PubChem (CID 63603722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).