2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

C18H19BrN4O2S — CID 1488108

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C18H19BrN4O2S/c1-13-11-14(2)21-18(17(13)12-20)22-7-9-23(10-8-22)26(24,25)16-5-3-15(19)4-6-16/h3-6,11H,7-10H2,1-2H3
InChIKeyNDVYQVRCAIFHAF-UHFFFAOYSA-N
MW435.35 g/mol
LogP2.84
Rot. Bonds3

About 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 1488108) has the molecular formula C18H19BrN4O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID1488108
Molecular FormulaC18H19BrN4O2S
Molecular Weight435.35 g/mol
Exact Mass434.04
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C18H19BrN4O2S/c1-13-11-14(2)21-18(17(13)12-20)22-7-9-23(10-8-22)26(24,25)16-5-3-15(19)4-6-16/h3-6,11H,7-10H2,1-2H3
InChIKeyNDVYQVRCAIFHAF-UHFFFAOYSA-N
XLogP2.84
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 1488108) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is NDVYQVRCAIFHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2S/c1-13-11-14(2)21-18(17(13)12-20)22-7-9-23(10-8-22)26(24,25)16-5-3-15(19)4-6-16/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 435.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 1488108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).