4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide

C13H17N5O2S2 — CID 77096663

IUPAC4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide
SMILESNS(=O)(=O)N1CCN(Cc2cnc(-c3cccs3)nc2)CC1
InChIInChI=1S/C13H17N5O2S2/c14-22(19,20)18-5-3-17(4-6-18)10-11-8-15-13(16-9-11)12-2-1-7-21-12/h1-2,7-9H,3-6,10H2,(H2,14,19,20)
InChIKeyAVSTXBFZJXGZTH-UHFFFAOYSA-N
MW339.45 g/mol
LogP0.53
Rot. Bonds4

About 4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide

4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide (PubChem CID 77096663) has the molecular formula C13H17N5O2S2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide
PubChem CID77096663
Molecular FormulaC13H17N5O2S2
Molecular Weight339.45 g/mol
Exact Mass339.08
IUPAC Name4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide
SMILESNS(=O)(=O)N1CCN(Cc2cnc(-c3cccs3)nc2)CC1
InChIInChI=1S/C13H17N5O2S2/c14-22(19,20)18-5-3-17(4-6-18)10-11-8-15-13(16-9-11)12-2-1-7-21-12/h1-2,7-9H,3-6,10H2,(H2,14,19,20)
InChIKeyAVSTXBFZJXGZTH-UHFFFAOYSA-N
XLogP0.53
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane
CID 166316518
1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone
CID 77087896
5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine
CID 99936698
(2S)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]morpholine-2-carboxylic acid
CID 95894538
2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 131927956
3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77082111
(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 134700571
(3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70728579
(3R,4R)-4-cyclobutyl-3-methyl-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 72888147
[1-(2-thiophen-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 119059682
4-[(3-fluorophenyl)methyl]piperazine-1-sulfonamide
CID 47147073
1-benzyl-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 52997928

Frequently Asked Questions

What is the IUPAC name of 4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide?
The IUPAC name of 4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide (CID 77096663) is 4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide is NS(=O)(=O)N1CCN(Cc2cnc(-c3cccs3)nc2)CC1.
What is the InChIKey of 4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide?
The InChIKey is AVSTXBFZJXGZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S2/c14-22(19,20)18-5-3-17(4-6-18)10-11-8-15-13(16-9-11)12-2-1-7-21-12/h1-2,7-9H,3-6,10H2,(H2,14,19,20).
What are the key properties of 4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide?
4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide has a molecular weight of 339.45 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 77096663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).