(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C21H24N8O3S — CID 90626483

IUPAC(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C21H24N8O3S/c30-21(17-3-5-18(6-4-17)33(31,32)28-7-1-2-8-28)27-11-9-26(10-12-27)19-13-20(24-15-23-19)29-16-22-14-25-29/h3-6,13-16H,1-2,7-12H2
InChIKeySBSIBOBCFIZXOQ-UHFFFAOYSA-N
MW468.54 g/mol
LogP0.80
Rot. Bonds5

About (4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 90626483) has the molecular formula C21H24N8O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is (4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID90626483
Molecular FormulaC21H24N8O3S
Molecular Weight468.54 g/mol
Exact Mass468.17
IUPAC Name(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C21H24N8O3S/c30-21(17-3-5-18(6-4-17)33(31,32)28-7-1-2-8-28)27-11-9-26(10-12-27)19-13-20(24-15-23-19)29-16-22-14-25-29/h3-6,13-16H,1-2,7-12H2
InChIKeySBSIBOBCFIZXOQ-UHFFFAOYSA-N
XLogP0.80
TPSA117.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(4-chloro-3-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626595
(4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 60505605
(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 134310595
(6-ethoxy-3-pyridinyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626676
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
(2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626449
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661687
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 46455043
1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626672
(2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626618
(6-methoxypyridazin-3-yl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626687

Frequently Asked Questions

What is the IUPAC name of (4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 90626483) is (4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of (4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is SBSIBOBCFIZXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O3S/c30-21(17-3-5-18(6-4-17)33(31,32)28-7-1-2-8-28)27-11-9-26(10-12-27)19-13-20(24-15-23-19)29-16-22-14-25-29/h3-6,13-16H,1-2,7-12H2.
What are the key properties of (4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 468.54 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 90626483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).