[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C20H19BrN4O4S — CID 3593662

IUPAC[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19BrN4O4S/c21-15-2-5-17(6-3-15)30(27,28)14-16-4-7-18(29-16)19(26)24-10-12-25(13-11-24)20-22-8-1-9-23-20/h1-9H,10-14H2
InChIKeyUPWRZQYBARBWOW-UHFFFAOYSA-N
MW491.37 g/mol
LogP2.77
Rot. Bonds5

About [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 3593662) has the molecular formula C20H19BrN4O4S and a molecular weight of 491.37 g/mol. Its IUPAC name is [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID3593662
Molecular FormulaC20H19BrN4O4S
Molecular Weight491.37 g/mol
Exact Mass490.03
IUPAC Name[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19BrN4O4S/c21-15-2-5-17(6-3-15)30(27,28)14-16-4-7-18(29-16)19(26)24-10-12-25(13-11-24)20-22-8-1-9-23-20/h1-9H,10-14H2
InChIKeyUPWRZQYBARBWOW-UHFFFAOYSA-N
XLogP2.77
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 3593662) is [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is UPWRZQYBARBWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4S/c21-15-2-5-17(6-3-15)30(27,28)14-16-4-7-18(29-16)19(26)24-10-12-25(13-11-24)20-22-8-1-9-23-20/h1-9H,10-14H2.
What are the key properties of [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 491.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 3593662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).